A1JEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C01 | sing | 1.47Å | 1.46Å | |
| N01 | C02 | sing | 1.49Å | 1.47Å | |
| N01 | C05 | sing | 1.49Å | 1.48Å | |
| C01 | C07 | sing | 1.51Å | 1.50Å | |
| C02 | C03 | sing | 1.54Å | 1.52Å | |
| O01 | C03 | sing | 1.43Å | 1.43Å | |
| C03 | C04 | sing | 1.54Å | 1.53Å | |
| C04 | C05 | sing | 1.54Å | 1.53Å | |
| C06 | S01 | sing | 1.76Å | 1.75Å | Aromatic |
| C06 | C08 | doub | 1.34Å | 1.34Å | Aromatic |
| S01 | C07 | sing | 1.71Å | 1.74Å | Aromatic |
| C07 | N02 | doub | 1.29Å | 1.33Å | Aromatic |
| N02 | C08 | sing | 1.32Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.46Å | |
| O02 | C09 | sing | 1.43Å | 1.51Å | |
| C09 | C10 | sing | 1.53Å | 1.51Å | |
| C09 | C13 | sing | 1.53Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | N03 | sing | 1.47Å | 1.47Å | |
| C12 | N03 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | H04 | 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 | |
| C04 | H08 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H09 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| N03 | H21 | sing | 1.01Å | 1.00Å | |
| O01 | H05 | sing | 0.97Å | 0.95Å | |
| O02 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N01 | C02 | 108.2° | 111.0° |
| C01 | N01 | C05 | 111.0° | 111.0° |
| N01 | C01 | C07 | 113.2° | 109.5° |
| N01 | C01 | H02 | 108.5° | 109.4° |
| N01 | C01 | H01 | 108.6° | 109.5° |
| C02 | N01 | C05 | 104.5° | 104.2° |
| N01 | C02 | C03 | 101.8° | 104.6° |
| N01 | C02 | H04 | 111.3° | 110.4° |
| N01 | C02 | H03 | 111.3° | 110.5° |
| N01 | C05 | C04 | 104.3° | 104.6° |
| N01 | C05 | H10 | 110.7° | 110.4° |
| N01 | C05 | H09 | 110.8° | 110.5° |
| C01 | C07 | S01 | 127.3° | 124.9° |
| C01 | C07 | N02 | 120.7° | 124.9° |
| C07 | C01 | H02 | 108.5° | 109.5° |
| C07 | C01 | H01 | 108.5° | 109.5° |
| C02 | C03 | O01 | 108.8° | 110.3° |
| C02 | C03 | C04 | 105.4° | 105.1° |
| C03 | C02 | H04 | 111.3° | 110.4° |
| C03 | C02 | H03 | 111.3° | 110.4° |
| C02 | C03 | H06 | 110.8° | 110.3° |
| O01 | C03 | C04 | 108.8° | 110.3° |
| O01 | C03 | H06 | 112.1° | 110.4° |
| C03 | O01 | H05 | 109.5° | 114.0° |
| C03 | C04 | C05 | 104.6° | 105.1° |
| C04 | C03 | H06 | 110.7° | 110.3° |
| C03 | C04 | H07 | 110.7° | 110.3° |
| C03 | C04 | H08 | 110.7° | 110.4° |
| C05 | C04 | H07 | 110.7° | 110.3° |
| C05 | C04 | H08 | 110.7° | 110.3° |
| C04 | C05 | H10 | 110.8° | 110.4° |
| C04 | C05 | H09 | 110.8° | 110.4° |
| S01 | C06 | C08 | 108.7° | 107.9° |
| C06 | S01 | C07 | 90.9° | 90.3° |
| S01 | C06 | H11 | 125.7° | 126.1° |
| C06 | C08 | N02 | 116.5° | 114.6° |
| C06 | C08 | C09 | 135.5° | 122.8° |
| C08 | C06 | H11 | 125.7° | 126.0° |
| S01 | C07 | N02 | 112.0° | 110.2° |
| C07 | N02 | C08 | 111.9° | 117.1° |
| N02 | C08 | C09 | 107.8° | 122.7° |
| C08 | C09 | O02 | 101.3° | 109.5° |
| C08 | C09 | C10 | 116.0° | 109.5° |
| C08 | C09 | C13 | 120.1° | 109.5° |
| O02 | C09 | C10 | 99.1° | 109.6° |
| O02 | C09 | C13 | 97.8° | 109.5° |
| C09 | O02 | H12 | 109.5° | 114.1° |
| C10 | C09 | C13 | 116.1° | 109.2° |
| C09 | C10 | C11 | 113.8° | 109.3° |
| C09 | C10 | H13 | 108.4° | 109.5° |
| C09 | C10 | H14 | 108.4° | 109.6° |
| C09 | C13 | C12 | 114.7° | 109.3° |
| C09 | C13 | H20 | 108.1° | 109.6° |
| C09 | C13 | H19 | 108.2° | 109.5° |
| C10 | C11 | N03 | 110.9° | 109.5° |
| C11 | C10 | H13 | 108.4° | 109.5° |
| C11 | C10 | H14 | 108.4° | 109.5° |
| C10 | C11 | H15 | 109.1° | 109.5° |
| C10 | C11 | H16 | 109.1° | 109.5° |
| C11 | N03 | C12 | 109.9° | 111.2° |
| N03 | C11 | H15 | 109.1° | 109.5° |
| N03 | C11 | H16 | 109.1° | 109.4° |
| C11 | N03 | H21 | 109.3° | 111.0° |
| N03 | C12 | C13 | 107.6° | 109.6° |
| N03 | C12 | H18 | 109.9° | 109.5° |
| N03 | C12 | H17 | 109.9° | 109.5° |
| C12 | N03 | H21 | 109.4° | 111.0° |
| C13 | C12 | H18 | 110.0° | 109.4° |
| C13 | C12 | H17 | 109.9° | 109.5° |
| C12 | C13 | H20 | 108.2° | 109.5° |
| C12 | C13 | H19 | 108.1° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H02 | C01 | H01 | 109.4° | 109.5° |
| H04 | C02 | H03 | 109.5° | 110.4° |
| H07 | C04 | H08 | 109.5° | 110.4° |
| H10 | C05 | H09 | 109.5° | 110.3° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H18 | C12 | H17 | 109.5° | 109.4° |
| H20 | C13 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N01 | C02 | C05 | 118.3° | 119.5° |
| N01 | C01 | C07 | H02 | 120.5° | 119.9° |
| N01 | C01 | C07 | H01 | 120.6° | 120.0° |
| C01 | N01 | C02 | C03 | 162.9° | 159.0° |
| C01 | N01 | C05 | C04 | 155.4° | 159.0° |
| N01 | C01 | C07 | S01 | 24.6° | 90.0° |
| N01 | C01 | C07 | N02 | 156.0° | 90.1° |
| N01 | C01 | H02 | H01 | 118.3° | 120.0° |
| C01 | N01 | C02 | H04 | 78.4° | 40.2° |
| C01 | N01 | C02 | H03 | 44.1° | 82.1° |
| C01 | N01 | C05 | H10 | 36.2° | 82.2° |
| C01 | N01 | C05 | H09 | 85.4° | 40.1° |
| C02 | N01 | C01 | C07 | 69.5° | 170.0° |
| N01 | C02 | C03 | H04 | 118.8° | 118.8° |
| N01 | C02 | C03 | H03 | 118.7° | 118.9° |
| N01 | C02 | C03 | O01 | 83.8° | 95.0° |
| N01 | C02 | C03 | C04 | 32.8° | 23.9° |
| C02 | N01 | C05 | C04 | 39.0° | 39.5° |
| C02 | N01 | C01 | H02 | 169.9° | 50.0° |
| C02 | N01 | C01 | H01 | 51.0° | 69.9° |
| N01 | C02 | H04 | H03 | 123.6° | 122.4° |
| N01 | C02 | C03 | H06 | 152.5° | 142.8° |
| C02 | N01 | C05 | H10 | 80.1° | 158.3° |
| C02 | N01 | C05 | H09 | 158.2° | 79.4° |
| C05 | N01 | C01 | C07 | 176.4° | 74.6° |
| C05 | N01 | C02 | C03 | 44.6° | 39.5° |
| N01 | C05 | C04 | C03 | 17.4° | 23.9° |
| N01 | C05 | C04 | H10 | 119.2° | 118.8° |
| N01 | C05 | C04 | H09 | 119.2° | 118.9° |
| C05 | N01 | C01 | H02 | 55.9° | 165.4° |
| C05 | N01 | C01 | H01 | 63.0° | 45.4° |
| C05 | N01 | C02 | H04 | 163.3° | 79.3° |
| C05 | N01 | C02 | H03 | 74.2° | 158.3° |
| N01 | C05 | C04 | H07 | 101.9° | 95.0° |
| N01 | C05 | C04 | H08 | 136.6° | 142.8° |
| N01 | C05 | H10 | H09 | 122.4° | 122.5° |
| C01 | C07 | S01 | C06 | 179.0° | 180.0° |
| C01 | C07 | S01 | N02 | 179.5° | 179.9° |
| C01 | C07 | N02 | C08 | 177.9° | 180.0° |
| C07 | C01 | H02 | H01 | 118.3° | 120.1° |
| C02 | C03 | O01 | C04 | 114.3° | 115.6° |
| C02 | C03 | O01 | H06 | 122.9° | 122.2° |
| C02 | C03 | C04 | H06 | 119.8° | 118.9° |
| C02 | C03 | C04 | C05 | 9.4° | 0.0° |
| C03 | C02 | H04 | H03 | 123.5° | 122.4° |
| C02 | C03 | C04 | H07 | 128.6° | 118.9° |
| C02 | C03 | C04 | H08 | 109.8° | 118.9° |
| C02 | C03 | O01 | H05 | 180.0° | 180.0° |
| O01 | C03 | C04 | H06 | 123.6° | 122.2° |
| O01 | C03 | C04 | C05 | 107.1° | 118.9° |
| O01 | C03 | C02 | H04 | 35.0° | 146.2° |
| O01 | C03 | C02 | H03 | 157.5° | 23.9° |
| O01 | C03 | C04 | H07 | 12.1° | 0.0° |
| O01 | C03 | C04 | H08 | 133.6° | 122.2° |
| C03 | C04 | C05 | H07 | 119.2° | 118.9° |
| C03 | C04 | C05 | H08 | 119.2° | 118.9° |
| C04 | C03 | C02 | H04 | 151.6° | 94.9° |
| C04 | C03 | C02 | H03 | 86.0° | 142.7° |
| C03 | C04 | H07 | H08 | 122.2° | 122.2° |
| C03 | C04 | C05 | H10 | 101.8° | 142.6° |
| C03 | C04 | C05 | H09 | 136.6° | 95.1° |
| C04 | C03 | O01 | H05 | 65.6° | 64.4° |
| C05 | C04 | C03 | H06 | 129.3° | 118.9° |
| C05 | C04 | H07 | H08 | 122.3° | 122.2° |
| C04 | C05 | H10 | H09 | 122.4° | 122.3° |
| S01 | C06 | C08 | H11 | 180.0° | 179.8° |
| C06 | S01 | C07 | N02 | 0.5° | 0.0° |
| S01 | C06 | C08 | N02 | 1.9° | 0.0° |
| S01 | C06 | C08 | C09 | 176.4° | 180.0° |
| C08 | C06 | S01 | C07 | 0.8° | 0.0° |
| C06 | C08 | N02 | C07 | 2.4° | 0.0° |
| C06 | C08 | N02 | C09 | 175.9° | 180.0° |
| C06 | C08 | C09 | O02 | 3.4° | 54.9° |
| C06 | C08 | C09 | C10 | 102.7° | 175.0° |
| C06 | C08 | C09 | C13 | 109.4° | 65.3° |
| S01 | C07 | N02 | C08 | 1.6° | 0.0° |
| S01 | C07 | C01 | H02 | 96.0° | 29.9° |
| S01 | C07 | C01 | H01 | 145.1° | 149.9° |
| C07 | S01 | C06 | H11 | 179.2° | 179.8° |
| C07 | N02 | C08 | C09 | 178.3° | 180.0° |
| N02 | C07 | C01 | H02 | 83.5° | 150.0° |
| N02 | C07 | C01 | H01 | 35.4° | 30.0° |
| N02 | C08 | C09 | O02 | 178.2° | 125.2° |
| N02 | C08 | C09 | C10 | 72.1° | 5.0° |
| N02 | C08 | C09 | C13 | 75.9° | 114.7° |
| N02 | C08 | C06 | H11 | 178.1° | 179.8° |
| C08 | C09 | O02 | C10 | 119.0° | 120.2° |
| C08 | C09 | O02 | C13 | 122.9° | 120.1° |
| C08 | C09 | C10 | C13 | 149.3° | 119.9° |
| C08 | C09 | C10 | C11 | 177.7° | 177.5° |
| C08 | C09 | C13 | C12 | 173.8° | 177.5° |
| C08 | C09 | C10 | H13 | 61.6° | 57.6° |
| C08 | C09 | C10 | H14 | 57.1° | 62.5° |
| C09 | C08 | C06 | H11 | 3.6° | 0.2° |
| C08 | C09 | C13 | H20 | 53.0° | 62.4° |
| C08 | C09 | C13 | H19 | 65.4° | 57.7° |
| C08 | C09 | O02 | H12 | 180.0° | 60.0° |
| O02 | C09 | C10 | C13 | 103.3° | 120.0° |
| O02 | C09 | C10 | C11 | 70.3° | 62.3° |
| O02 | C09 | C13 | C12 | 65.8° | 62.4° |
| O02 | C09 | C10 | H13 | 169.1° | 177.8° |
| O02 | C09 | C10 | H14 | 50.3° | 57.7° |
| O02 | C09 | C13 | H20 | 55.0° | 57.7° |
| O02 | C09 | C13 | H19 | 173.4° | 177.8° |
| C09 | C10 | C11 | H13 | 120.7° | 119.9° |
| C09 | C10 | C11 | H14 | 120.6° | 120.0° |
| C09 | C10 | C11 | N03 | 45.0° | 59.2° |
| C10 | C09 | C13 | C12 | 38.3° | 57.6° |
| C09 | C10 | H13 | H14 | 118.0° | 120.2° |
| C09 | C10 | C11 | H15 | 165.2° | 179.2° |
| C09 | C10 | C11 | H16 | 75.2° | 60.8° |
| C10 | C09 | C13 | H20 | 159.0° | 177.6° |
| C10 | C09 | C13 | H19 | 82.5° | 62.3° |
| C10 | C09 | O02 | H12 | 61.0° | 179.9° |
| C13 | C09 | C10 | C11 | 33.0° | 57.6° |
| C09 | C13 | C12 | N03 | 53.8° | 59.1° |
| C09 | C13 | C12 | H20 | 120.8° | 120.1° |
| C09 | C13 | C12 | H19 | 120.8° | 119.9° |
| C13 | C09 | C10 | H13 | 87.6° | 62.3° |
| C13 | C09 | C10 | H14 | 153.6° | 177.6° |
| C09 | C13 | C12 | H18 | 173.5° | 60.9° |
| C09 | C13 | C12 | H17 | 65.9° | 179.2° |
| C09 | C13 | H20 | H19 | 117.6° | 120.1° |
| C13 | C09 | O02 | H12 | 57.1° | 60.1° |
| C10 | C11 | N03 | H15 | 120.2° | 120.1° |
| C10 | C11 | N03 | H16 | 120.2° | 120.0° |
| C10 | C11 | N03 | C12 | 63.3° | 61.7° |
| C11 | C10 | H13 | H14 | 118.0° | 120.0° |
| C10 | C11 | H15 | H16 | 119.3° | 120.0° |
| C10 | C11 | N03 | H21 | 56.8° | 62.4° |
| C11 | N03 | C12 | H21 | 120.1° | 124.1° |
| C11 | N03 | C12 | C13 | 66.7° | 61.7° |
| N03 | C11 | C10 | H13 | 75.7° | 60.8° |
| N03 | C11 | C10 | H14 | 165.6° | 179.2° |
| N03 | C11 | H15 | H16 | 119.3° | 119.9° |
| C11 | N03 | C12 | H18 | 173.5° | 58.3° |
| C11 | N03 | C12 | H17 | 52.9° | 178.2° |
| N03 | C12 | C13 | H18 | 119.7° | 120.0° |
| N03 | C12 | C13 | H17 | 119.7° | 120.1° |
| C12 | N03 | C11 | H15 | 176.5° | 178.2° |
| C12 | N03 | C11 | H16 | 56.9° | 58.3° |
| N03 | C12 | H18 | H17 | 120.9° | 120.0° |
| N03 | C12 | C13 | H20 | 174.6° | 179.2° |
| N03 | C12 | C13 | H19 | 67.0° | 60.8° |
| C13 | C12 | H18 | H17 | 120.8° | 119.9° |
| C12 | C13 | H20 | H19 | 117.6° | 120.0° |
| C13 | C12 | N03 | H21 | 53.3° | 62.4° |
| H13 | C10 | C11 | H15 | 44.5° | 59.3° |
| H13 | C10 | C11 | H16 | 164.1° | 179.2° |
| H14 | C10 | C11 | H15 | 74.2° | 60.8° |
| H14 | C10 | C11 | H16 | 45.4° | 59.2° |
| H04 | C02 | C03 | H06 | 88.7° | 24.0° |
| H03 | C02 | C03 | H06 | 33.8° | 98.4° |
| H06 | C03 | C04 | H07 | 111.5° | 122.2° |
| H06 | C03 | C04 | H08 | 10.0° | 0.0° |
| H06 | C03 | O01 | H05 | 57.1° | 57.8° |
| H07 | C04 | C05 | H10 | 139.0° | 23.8° |
| H07 | C04 | C05 | H09 | 17.3° | 146.0° |
| H08 | C04 | C05 | H10 | 17.4° | 98.4° |
| H08 | C04 | C05 | H09 | 104.2° | 23.9° |
| H15 | C11 | N03 | H21 | 63.4° | 57.7° |
| H16 | C11 | N03 | H21 | 177.0° | 177.6° |
| H18 | C12 | C13 | H20 | 65.7° | 59.2° |
| H18 | C12 | C13 | H19 | 52.7° | 179.2° |
| H18 | C12 | N03 | H21 | 66.4° | 177.6° |
| H17 | C12 | C13 | H20 | 54.9° | 60.7° |
| H17 | C12 | C13 | H19 | 173.3° | 59.3° |
| H17 | C12 | N03 | H21 | 173.0° | 57.7° |
