A1JES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C01 | sing | 1.47Å | 1.47Å | |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | O01 | sing | 1.43Å | 1.44Å | |
| C02 | C16 | sing | 1.53Å | 1.54Å | |
| O01 | C03 | sing | 1.43Å | 1.43Å | |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| C03 | C14 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | sing | 1.51Å | 1.48Å | |
| C05 | N02 | doub | 1.30Å | 1.37Å | Aromatic |
| C05 | C07 | sing | 1.41Å | 1.33Å | Aromatic |
| N02 | O02 | sing | 1.21Å | 1.52Å | Aromatic |
| O02 | C06 | sing | 1.34Å | 1.45Å | Aromatic |
| C06 | C07 | doub | 1.37Å | 1.33Å | Aromatic |
| C06 | C08 | sing | 1.48Å | 1.43Å | |
| C08 | C09 | doub | 1.40Å | 1.35Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.35Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | O03 | sing | 1.43Å | 1.44Å | |
| C01 | H04 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C02 | H05 | 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 | |
| C07 | H09 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| N01 | H01 | sing | 1.01Å | 1.00Å | |
| O03 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C01 | C02 | 110.0° | 109.5° |
| N01 | C01 | H04 | 109.3° | 109.5° |
| N01 | C01 | H03 | 109.3° | 109.5° |
| C01 | N01 | H1 | 109.5° | 111.1° |
| C01 | N01 | H01 | 109.4° | 111.0° |
| C01 | C02 | O01 | 109.5° | 109.4° |
| C01 | C02 | C16 | 111.9° | 109.5° |
| C02 | C01 | H04 | 109.4° | 109.4° |
| C02 | C01 | H03 | 109.4° | 109.5° |
| C01 | C02 | H05 | 106.0° | 109.5° |
| O01 | C02 | C16 | 115.5° | 109.4° |
| C02 | O01 | C03 | 117.3° | 114.1° |
| O01 | C02 | H05 | 107.2° | 109.4° |
| C02 | C16 | C15 | 115.6° | 109.2° |
| C02 | C16 | O03 | 108.7° | 109.5° |
| C16 | C02 | H05 | 106.0° | 109.5° |
| C02 | C16 | H19 | 108.1° | 109.5° |
| O01 | C03 | C04 | 109.6° | 109.5° |
| O01 | C03 | C14 | 113.4° | 109.4° |
| O01 | C03 | H06 | 108.3° | 109.5° |
| C04 | C03 | C14 | 111.3° | 109.5° |
| C03 | C04 | C05 | 113.9° | 109.5° |
| C04 | C03 | H06 | 107.0° | 109.6° |
| C03 | C04 | H07 | 108.4° | 109.5° |
| C03 | C04 | H08 | 108.4° | 109.5° |
| C03 | C14 | C15 | 114.7° | 109.2° |
| C14 | C03 | H06 | 107.0° | 109.5° |
| C03 | C14 | H16 | 108.2° | 109.5° |
| C03 | C14 | H15 | 108.1° | 109.5° |
| C04 | C05 | N02 | 121.1° | 126.7° |
| C04 | C05 | C07 | 124.1° | 126.7° |
| C05 | C04 | H07 | 108.3° | 109.4° |
| C05 | C04 | H08 | 108.4° | 109.5° |
| N02 | C05 | C07 | 114.8° | 106.6° |
| C05 | N02 | O02 | 103.9° | 111.9° |
| C05 | C07 | C06 | 107.2° | 103.9° |
| C05 | C07 | H09 | 126.4° | 128.0° |
| N02 | O02 | C06 | 101.4° | 111.4° |
| O02 | C06 | C07 | 112.7° | 106.2° |
| O02 | C06 | C08 | 120.5° | 126.9° |
| C07 | C06 | C08 | 126.8° | 126.9° |
| C06 | C07 | H09 | 126.4° | 128.1° |
| C06 | C08 | C09 | 120.6° | 120.1° |
| C06 | C08 | C13 | 119.4° | 120.1° |
| C09 | C08 | C13 | 120.0° | 119.7° |
| C08 | C09 | C10 | 119.3° | 119.8° |
| C08 | C09 | H10 | 120.3° | 120.1° |
| C08 | C13 | C12 | 120.1° | 119.8° |
| C08 | C13 | H14 | 120.0° | 120.1° |
| C09 | C10 | C11 | 121.2° | 120.2° |
| C10 | C09 | H10 | 120.3° | 120.1° |
| C09 | C10 | H11 | 119.4° | 119.9° |
| C10 | C11 | C12 | 118.7° | 120.3° |
| C11 | C10 | H11 | 119.4° | 119.9° |
| C10 | C11 | H12 | 120.6° | 119.9° |
| C11 | C12 | C13 | 120.8° | 120.1° |
| C12 | C11 | H12 | 120.7° | 119.8° |
| C11 | C12 | H13 | 119.6° | 120.0° |
| C13 | C12 | H13 | 119.6° | 119.9° |
| C12 | C13 | H14 | 120.0° | 120.1° |
| C14 | C15 | C16 | 116.2° | 109.0° |
| C15 | C14 | H16 | 108.1° | 109.6° |
| C15 | C14 | H15 | 108.2° | 109.5° |
| C14 | C15 | H18 | 107.8° | 109.5° |
| C14 | C15 | H17 | 107.8° | 109.6° |
| C15 | C16 | O03 | 106.5° | 109.5° |
| C16 | C15 | H18 | 107.8° | 109.5° |
| C16 | C15 | H17 | 107.8° | 109.5° |
| C15 | C16 | H19 | 108.2° | 109.5° |
| O03 | C16 | H19 | 109.5° | 109.6° |
| C16 | O03 | H20 | 109.5° | 114.0° |
| H04 | C01 | H03 | 109.5° | 109.5° |
| H07 | C04 | H08 | 109.5° | 109.5° |
| H16 | C14 | H15 | 109.5° | 109.6° |
| H18 | C15 | H17 | 109.5° | 109.6° |
| H1 | N01 | H01 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C01 | C02 | H04 | 120.1° | 119.9° |
| N01 | C01 | C02 | H03 | 120.1° | 120.0° |
| N01 | C01 | C02 | O01 | 119.1° | 65.0° |
| N01 | C01 | C02 | C16 | 10.3° | 175.0° |
| N01 | C01 | H04 | H03 | 119.8° | 120.0° |
| N01 | C01 | C02 | H05 | 125.5° | 55.0° |
| C01 | N01 | H1 | H01 | 120.0° | 124.0° |
| C01 | C02 | O01 | C16 | 127.4° | 120.0° |
| C01 | C02 | O01 | H05 | 114.6° | 120.0° |
| C01 | C02 | C16 | H05 | 115.1° | 120.1° |
| C01 | C02 | O01 | C03 | 159.7° | 58.8° |
| C01 | C02 | C16 | C15 | 112.2° | 62.3° |
| C01 | C02 | C16 | O03 | 128.1° | 177.8° |
| C02 | C01 | H04 | H03 | 119.8° | 120.0° |
| C01 | C02 | C16 | H19 | 9.2° | 57.6° |
| C02 | C01 | N01 | H1 | 180.0° | 56.0° |
| C02 | C01 | N01 | H01 | 60.0° | 180.0° |
| O01 | C02 | C16 | H05 | 118.6° | 120.0° |
| C02 | O01 | C03 | C04 | 67.1° | 178.9° |
| C02 | O01 | C03 | C14 | 58.0° | 61.1° |
| O01 | C02 | C16 | C15 | 14.0° | 57.6° |
| O01 | C02 | C16 | O03 | 105.7° | 62.3° |
| O01 | C02 | C01 | H04 | 120.8° | 175.0° |
| O01 | C02 | C01 | H03 | 0.9° | 55.0° |
| C02 | O01 | C03 | H06 | 176.6° | 58.8° |
| O01 | C02 | C16 | H19 | 135.4° | 177.5° |
| C16 | C02 | O01 | C03 | 32.3° | 61.2° |
| C02 | C16 | C15 | C14 | 34.0° | 57.0° |
| C02 | C16 | C15 | O03 | 120.9° | 119.9° |
| C02 | C16 | C15 | H19 | 121.4° | 119.9° |
| C02 | C16 | O03 | H19 | 118.0° | 120.1° |
| C16 | C02 | C01 | H04 | 109.8° | 55.1° |
| C16 | C02 | C01 | H03 | 130.4° | 64.9° |
| C02 | C16 | C15 | H18 | 154.9° | 176.8° |
| C02 | C16 | C15 | H17 | 87.0° | 62.9° |
| C02 | C16 | O03 | H20 | 180.0° | 180.0° |
| O01 | C03 | C04 | C14 | 126.2° | 119.9° |
| O01 | C03 | C04 | H06 | 117.2° | 120.1° |
| O01 | C03 | C14 | H06 | 119.3° | 119.9° |
| O01 | C03 | C04 | C05 | 132.5° | 65.1° |
| O01 | C03 | C14 | C15 | 34.3° | 57.6° |
| C03 | O01 | C02 | H05 | 85.7° | 178.8° |
| O01 | C03 | C04 | H07 | 106.9° | 175.0° |
| O01 | C03 | C04 | H08 | 11.9° | 54.9° |
| O01 | C03 | C14 | H16 | 155.1° | 62.3° |
| O01 | C03 | C14 | H15 | 86.5° | 177.5° |
| C04 | C03 | C14 | H06 | 116.5° | 120.1° |
| C03 | C04 | C05 | H07 | 120.6° | 120.0° |
| C03 | C04 | C05 | H08 | 120.7° | 120.0° |
| C03 | C04 | C05 | N02 | 49.7° | 55.0° |
| C03 | C04 | C05 | C07 | 131.8° | 125.3° |
| C04 | C03 | C14 | C15 | 89.8° | 177.6° |
| C03 | C04 | H07 | H08 | 118.0° | 120.1° |
| C04 | C03 | C14 | H16 | 30.9° | 57.6° |
| C04 | C03 | C14 | H15 | 149.4° | 62.5° |
| C14 | C03 | C04 | C05 | 101.2° | 175.0° |
| C03 | C14 | C15 | H16 | 120.8° | 119.9° |
| C03 | C14 | C15 | H15 | 120.8° | 119.8° |
| C03 | C14 | C15 | C16 | 10.0° | 57.0° |
| C14 | C03 | C04 | H07 | 19.4° | 55.1° |
| C14 | C03 | C04 | H08 | 138.1° | 65.0° |
| C03 | C14 | H16 | H15 | 117.6° | 120.1° |
| C03 | C14 | C15 | H18 | 130.9° | 176.9° |
| C03 | C14 | C15 | H17 | 111.0° | 62.9° |
| C04 | C05 | N02 | C07 | 178.6° | 179.8° |
| C04 | C05 | N02 | O02 | 179.1° | 180.0° |
| C04 | C05 | C07 | C06 | 178.9° | 180.0° |
| C05 | C04 | C03 | H06 | 15.3° | 55.0° |
| C05 | C04 | H07 | H08 | 118.0° | 120.0° |
| C04 | C05 | C07 | H09 | 1.1° | 0.0° |
| C05 | N02 | O02 | C06 | 0.4° | 0.1° |
| N02 | C05 | C07 | C06 | 0.4° | 0.2° |
| N02 | C05 | C04 | H07 | 170.4° | 175.0° |
| N02 | C05 | C04 | H08 | 70.9° | 65.0° |
| N02 | C05 | C07 | H09 | 179.6° | 179.8° |
| C07 | C05 | N02 | O02 | 0.5° | 0.2° |
| C05 | C07 | C06 | O02 | 0.1° | 0.2° |
| C05 | C07 | C06 | H09 | 180.0° | 179.9° |
| C05 | C07 | C06 | C08 | 179.3° | 180.0° |
| C07 | C05 | C04 | H07 | 11.2° | 5.3° |
| C07 | C05 | C04 | H08 | 107.5° | 114.7° |
| N02 | O02 | C06 | C07 | 0.2° | 0.1° |
| N02 | O02 | C06 | C08 | 179.6° | 179.9° |
| O02 | C06 | C07 | C08 | 179.4° | 179.8° |
| O02 | C06 | C08 | C09 | 0.7° | 0.2° |
| O02 | C06 | C08 | C13 | 178.3° | 180.0° |
| O02 | C06 | C07 | H09 | 179.9° | 179.9° |
| C07 | C06 | C08 | C09 | 179.9° | 180.0° |
| C07 | C06 | C08 | C13 | 1.1° | 0.2° |
| C06 | C08 | C09 | C13 | 179.0° | 179.8° |
| C06 | C08 | C09 | C10 | 179.3° | 180.0° |
| C06 | C08 | C13 | C12 | 179.7° | 179.7° |
| C08 | C06 | C07 | H09 | 0.7° | 0.1° |
| C06 | C08 | C09 | H10 | 0.7° | 0.1° |
| C06 | C08 | C13 | H14 | 0.4° | 0.1° |
| C08 | C09 | C10 | H10 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.1° | 0.1° |
| C09 | C08 | C13 | C12 | 0.6° | 0.5° |
| C08 | C09 | C10 | H11 | 179.9° | 180.0° |
| C09 | C08 | C13 | H14 | 179.4° | 179.7° |
| C13 | C08 | C09 | C10 | 0.2° | 0.2° |
| C08 | C13 | C12 | C11 | 0.6° | 0.5° |
| C08 | C13 | C12 | H14 | 180.0° | 179.8° |
| C13 | C08 | C09 | H10 | 179.8° | 179.7° |
| C08 | C13 | C12 | H13 | 179.4° | 179.7° |
| C09 | C10 | C11 | H11 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.1° | 0.1° |
| C09 | C10 | C11 | H12 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | C10 | C09 | H10 | 179.9° | 180.0° |
| C10 | C11 | C12 | H13 | 179.7° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C11 | C10 | H11 | 179.8° | 179.9° |
| C11 | C12 | C13 | H14 | 179.4° | 179.7° |
| C13 | C12 | C11 | H12 | 179.8° | 179.7° |
| C14 | C15 | C16 | H18 | 121.0° | 119.8° |
| C14 | C15 | C16 | H17 | 121.0° | 119.9° |
| C14 | C15 | C16 | O03 | 86.9° | 62.9° |
| C15 | C14 | C03 | H06 | 153.6° | 62.3° |
| C15 | C14 | H16 | H15 | 117.6° | 120.2° |
| C14 | C15 | H18 | H17 | 116.9° | 120.2° |
| C14 | C15 | C16 | H19 | 155.4° | 176.9° |
| C15 | C16 | O03 | H19 | 116.8° | 120.2° |
| C15 | C16 | C02 | H05 | 132.6° | 177.6° |
| C16 | C15 | C14 | H16 | 110.8° | 62.9° |
| C16 | C15 | C14 | H15 | 130.8° | 176.9° |
| C16 | C15 | H18 | H17 | 116.9° | 120.2° |
| C15 | C16 | O03 | H20 | 54.8° | 60.3° |
| O03 | C16 | C02 | H05 | 12.9° | 57.7° |
| O03 | C16 | C15 | H18 | 34.0° | 56.9° |
| O03 | C16 | C15 | H17 | 152.1° | 177.2° |
| H04 | C01 | C02 | H05 | 5.4° | 65.0° |
| H04 | C01 | N01 | H1 | 59.9° | 63.9° |
| H04 | C01 | N01 | H01 | 60.1° | 60.0° |
| H03 | C01 | C02 | H05 | 114.5° | 175.0° |
| H03 | C01 | N01 | H1 | 59.9° | 176.1° |
| H03 | C01 | N01 | H01 | 179.9° | 60.0° |
| H05 | C02 | C16 | H19 | 105.9° | 62.5° |
| H06 | C03 | C04 | H07 | 135.9° | 65.0° |
| H06 | C03 | C04 | H08 | 105.3° | 175.0° |
| H06 | C03 | C14 | H16 | 85.6° | 177.8° |
| H06 | C03 | C14 | H15 | 32.8° | 57.6° |
| H10 | C09 | C10 | H11 | 0.2° | 0.1° |
| H11 | C10 | C11 | H12 | 0.2° | 0.1° |
| H12 | C11 | C12 | H13 | 0.2° | 0.1° |
| H13 | C12 | C13 | H14 | 0.6° | 0.1° |
| H16 | C14 | C15 | H18 | 10.2° | 57.0° |
| H16 | C14 | C15 | H17 | 128.2° | 177.2° |
| H15 | C14 | C15 | H18 | 108.3° | 63.3° |
| H15 | C14 | C15 | H17 | 9.8° | 57.0° |
| H18 | C15 | C16 | H19 | 83.7° | 63.3° |
| H17 | C15 | C16 | H19 | 34.4° | 57.0° |
| H19 | C16 | O03 | H20 | 62.1° | 59.8° |
