OAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| N09 | C08 | trip | 1.14Å | 1.16Å | |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.43Å | 1.45Å | |
| C03 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.42Å | Aromatic |
| C04 | O10 | sing | 1.36Å | 1.39Å | |
| C04 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| O10 | C11 | sing | 1.36Å | 1.38Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.46Å | |
| C17 | C18 | sing | 1.51Å | 1.57Å | |
| O19 | C18 | doub | 1.21Å | 1.23Å | |
| C18 | N20 | sing | 1.35Å | 1.38Å | |
| N20 | C25 | sing | 1.47Å | 1.49Å | |
| N20 | C21 | sing | 1.47Å | 1.46Å | |
| C25 | C24 | sing | 1.53Å | 1.55Å | |
| C25 | C26 | sing | 1.51Å | 1.58Å | |
| C24 | O23 | sing | 1.43Å | 1.41Å | |
| C26 | O28 | doub | 1.21Å | 1.25Å | |
| C26 | O27 | sing | 1.34Å | 1.25Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C22 | O23 | sing | 1.43Å | 1.42Å | |
| O27 | H1 | sing | 0.97Å | 0.95Å | |
| C25 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.08Å | 1.08Å | |
| C05 | H13 | sing | 1.08Å | 1.08Å | |
| C06 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 117.8° | 120.1° |
| C01 | C02 | C07 | 121.9° | 120.1° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.4° |
| N09 | C08 | C07 | 179.8° | 180.0° |
| C03 | C02 | C07 | 120.2° | 119.9° |
| C02 | C03 | C04 | 124.3° | 120.1° |
| C02 | C03 | H12 | 117.9° | 120.0° |
| C02 | C07 | C08 | 120.0° | 120.0° |
| C02 | C07 | C06 | 116.5° | 119.9° |
| C08 | C07 | C06 | 123.5° | 120.1° |
| C03 | C04 | O10 | 121.5° | 120.0° |
| C03 | C04 | C05 | 115.5° | 120.2° |
| C04 | C03 | H12 | 117.9° | 119.9° |
| C07 | C06 | C05 | 122.5° | 119.9° |
| C07 | C06 | H14 | 118.7° | 120.1° |
| O10 | C04 | C05 | 123.1° | 119.8° |
| C04 | O10 | C11 | 121.1° | 118.0° |
| C04 | C05 | C06 | 121.0° | 120.1° |
| C04 | C05 | H13 | 119.5° | 119.9° |
| C06 | C05 | H13 | 119.5° | 120.0° |
| C05 | C06 | H14 | 118.7° | 120.0° |
| O10 | C11 | C12 | 122.6° | 120.1° |
| O10 | C11 | C16 | 118.6° | 120.0° |
| C12 | C11 | C16 | 118.7° | 119.9° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C11 | C12 | H3 | 119.6° | 120.1° |
| C11 | C16 | C15 | 120.6° | 119.9° |
| C11 | C16 | H16 | 119.7° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.1° |
| C13 | C12 | H3 | 119.6° | 120.0° |
| C12 | C13 | H4 | 119.6° | 120.0° |
| C16 | C15 | C14 | 119.7° | 120.1° |
| C16 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.1° |
| C13 | C14 | C15 | 119.5° | 120.1° |
| C13 | C14 | C17 | 119.4° | 120.0° |
| C14 | C13 | H4 | 119.6° | 119.9° |
| C15 | C14 | C17 | 121.0° | 119.9° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C14 | C17 | C18 | 131.8° | 109.5° |
| C14 | C17 | H17 | 103.6° | 109.5° |
| C14 | C17 | H18 | 103.6° | 109.5° |
| C17 | C18 | O19 | 116.2° | 120.0° |
| C17 | C18 | N20 | 117.4° | 120.0° |
| C18 | C17 | H17 | 103.6° | 109.4° |
| C18 | C17 | H18 | 103.6° | 109.5° |
| O19 | C18 | N20 | 126.4° | 120.0° |
| C18 | N20 | C25 | 127.8° | 121.0° |
| C18 | N20 | C21 | 119.4° | 121.0° |
| C25 | N20 | C21 | 112.8° | 118.0° |
| N20 | C25 | C24 | 109.5° | 108.4° |
| N20 | C25 | C26 | 109.6° | 109.7° |
| N20 | C25 | H2 | 108.2° | 109.7° |
| N20 | C21 | C22 | 113.1° | 108.4° |
| N20 | C21 | H5 | 108.5° | 109.6° |
| N20 | C21 | H6 | 108.5° | 109.7° |
| C24 | C25 | C26 | 114.5° | 109.7° |
| C25 | C24 | O23 | 110.2° | 109.2° |
| C24 | C25 | H2 | 107.5° | 109.7° |
| C25 | C24 | H19 | 109.3° | 109.5° |
| C25 | C24 | H20 | 109.3° | 109.5° |
| C25 | C26 | O28 | 116.1° | 120.0° |
| C25 | C26 | O27 | 117.9° | 120.0° |
| C26 | C25 | H2 | 107.1° | 109.6° |
| C24 | O23 | C22 | 112.0° | 114.2° |
| O23 | C24 | H19 | 109.3° | 109.5° |
| O23 | C24 | H20 | 109.3° | 109.5° |
| O28 | C26 | O27 | 126.0° | 120.0° |
| C26 | O27 | H1 | 109.5° | 117.0° |
| C21 | C22 | O23 | 111.1° | 109.2° |
| C22 | C21 | H5 | 108.6° | 109.7° |
| C22 | C21 | H6 | 108.5° | 109.7° |
| C21 | C22 | H7 | 109.1° | 109.5° |
| C21 | C22 | H8 | 109.1° | 109.5° |
| O23 | C22 | H7 | 109.1° | 109.5° |
| O23 | C22 | H8 | 109.1° | 109.6° |
| H5 | C21 | H6 | 109.5° | 109.7° |
| H7 | C22 | H8 | 109.4° | 109.6° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.4° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C07 | 179.8° | 179.7° |
| C01 | C02 | C07 | C08 | 0.1° | 0.0° |
| C01 | C02 | C03 | C04 | 179.3° | 180.0° |
| C01 | C02 | C07 | C06 | 179.9° | 179.8° |
| C02 | C01 | H9 | H10 | 120.0° | 120.1° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | C03 | H12 | 0.7° | 0.0° |
| N09 | C08 | C07 | C02 | 67.4° | 86.9° |
| N09 | C08 | C07 | C06 | 112.6° | 93.3° |
| C03 | C02 | C07 | C08 | 179.7° | 179.7° |
| C02 | C03 | C04 | H12 | 180.0° | 180.0° |
| C03 | C02 | C07 | C06 | 0.3° | 0.5° |
| C02 | C03 | C04 | O10 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C03 | C02 | C01 | H9 | 89.9° | 90.0° |
| C03 | C02 | C01 | H10 | 150.1° | 150.0° |
| C03 | C02 | C01 | H11 | 30.1° | 30.0° |
| C02 | C07 | C08 | C06 | 180.0° | 179.8° |
| C07 | C02 | C03 | C04 | 0.5° | 0.3° |
| C02 | C07 | C06 | C05 | 0.8° | 0.5° |
| C07 | C02 | C01 | H9 | 89.9° | 90.3° |
| C07 | C02 | C01 | H10 | 30.1° | 29.8° |
| C07 | C02 | C01 | H11 | 150.1° | 149.8° |
| C07 | C02 | C03 | H12 | 179.5° | 179.8° |
| C02 | C07 | C06 | H14 | 179.2° | 179.7° |
| C08 | C07 | C06 | C05 | 179.2° | 179.7° |
| C08 | C07 | C06 | H14 | 0.7° | 0.1° |
| C03 | C04 | O10 | C05 | 179.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C03 | C04 | O10 | C11 | 175.5° | 89.5° |
| C03 | C04 | C05 | H13 | 179.7° | 180.0° |
| C07 | C06 | C05 | C04 | 0.5° | 0.3° |
| C07 | C06 | C05 | H14 | 180.0° | 179.8° |
| C07 | C06 | C05 | H13 | 179.5° | 179.8° |
| O10 | C04 | C05 | C06 | 179.4° | 180.0° |
| C04 | O10 | C11 | C12 | 71.3° | 178.5° |
| C04 | O10 | C11 | C16 | 111.1° | 1.5° |
| O10 | C04 | C03 | H12 | 0.1° | 0.0° |
| O10 | C04 | C05 | H13 | 0.6° | 0.0° |
| C04 | C05 | C06 | H13 | 180.0° | 180.0° |
| C05 | C04 | O10 | C11 | 5.5° | 90.5° |
| C05 | C04 | C03 | H12 | 179.2° | 180.0° |
| C04 | C05 | C06 | H14 | 179.5° | 179.9° |
| O10 | C11 | C12 | C16 | 177.6° | 180.0° |
| O10 | C11 | C12 | C13 | 179.0° | 180.0° |
| O10 | C11 | C16 | C15 | 178.8° | 179.5° |
| O10 | C11 | C12 | H3 | 1.0° | 0.2° |
| O10 | C11 | C16 | H16 | 1.2° | 0.0° |
| C11 | C12 | C13 | H3 | 180.0° | 179.8° |
| C12 | C11 | C16 | C15 | 1.1° | 0.5° |
| C11 | C12 | C13 | C14 | 2.2° | 0.3° |
| C11 | C12 | C13 | H4 | 177.7° | 179.8° |
| C12 | C11 | C16 | H16 | 178.9° | 180.0° |
| C16 | C11 | C12 | C13 | 1.4° | 0.0° |
| C11 | C16 | C15 | H16 | 180.0° | 179.5° |
| C11 | C16 | C15 | C14 | 1.6° | 0.8° |
| C16 | C11 | C12 | H3 | 178.6° | 179.8° |
| C11 | C16 | C15 | H15 | 178.4° | 179.8° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.7° | 0.0° |
| C12 | C13 | C14 | C17 | 178.8° | 180.0° |
| C16 | C15 | C14 | C13 | 2.4° | 0.5° |
| C16 | C15 | C14 | H15 | 180.0° | 179.4° |
| C16 | C15 | C14 | C17 | 178.4° | 179.5° |
| C13 | C14 | C15 | C17 | 176.0° | 179.9° |
| C13 | C14 | C17 | C18 | 93.7° | 90.0° |
| C14 | C13 | C12 | H3 | 177.8° | 180.0° |
| C13 | C14 | C15 | H15 | 177.6° | 180.0° |
| C13 | C14 | C17 | H17 | 29.1° | 150.0° |
| C13 | C14 | C17 | H18 | 143.4° | 30.0° |
| C15 | C14 | C17 | C18 | 82.2° | 90.1° |
| C15 | C14 | C13 | H4 | 177.2° | 180.0° |
| C14 | C15 | C16 | H16 | 178.4° | 179.7° |
| C15 | C14 | C17 | H17 | 154.9° | 29.9° |
| C15 | C14 | C17 | H18 | 40.6° | 150.0° |
| C14 | C17 | C18 | H17 | 122.8° | 120.0° |
| C14 | C17 | C18 | H18 | 122.8° | 120.0° |
| C14 | C17 | C18 | O19 | 18.6° | 0.1° |
| C14 | C17 | C18 | N20 | 160.9° | 180.0° |
| C17 | C14 | C13 | H4 | 1.2° | 0.0° |
| C17 | C14 | C15 | H15 | 1.6° | 0.1° |
| C14 | C17 | H17 | H18 | 110.0° | 120.0° |
| C17 | C18 | O19 | N20 | 179.4° | 180.0° |
| C17 | C18 | N20 | C25 | 0.3° | 172.8° |
| C17 | C18 | N20 | C21 | 179.4° | 7.1° |
| C18 | C17 | H17 | H18 | 110.1° | 120.0° |
| O19 | C18 | N20 | C25 | 179.0° | 7.1° |
| O19 | C18 | N20 | C21 | 0.0° | 172.9° |
| O19 | C18 | C17 | H17 | 104.3° | 119.9° |
| O19 | C18 | C17 | H18 | 141.4° | 120.0° |
| C18 | N20 | C25 | C21 | 179.1° | 179.9° |
| C18 | N20 | C25 | C24 | 130.5° | 129.5° |
| C18 | N20 | C25 | C26 | 103.0° | 9.7° |
| C18 | N20 | C21 | C22 | 133.9° | 129.5° |
| C18 | N20 | C25 | H2 | 13.5° | 110.8° |
| C18 | N20 | C21 | H5 | 105.6° | 110.8° |
| C18 | N20 | C21 | H6 | 13.3° | 9.7° |
| N20 | C18 | C17 | H17 | 76.3° | 60.0° |
| N20 | C18 | C17 | H18 | 38.0° | 60.0° |
| N20 | C25 | C24 | C26 | 123.6° | 119.8° |
| N20 | C25 | C24 | H2 | 117.4° | 119.7° |
| N20 | C25 | C26 | H2 | 117.3° | 120.5° |
| N20 | C25 | C24 | O23 | 57.9° | 52.3° |
| N20 | C25 | C26 | O28 | 10.5° | 69.6° |
| N20 | C25 | C26 | O27 | 169.4° | 110.3° |
| C25 | N20 | C21 | C22 | 47.0° | 50.5° |
| C25 | N20 | C21 | H5 | 73.6° | 69.3° |
| C25 | N20 | C21 | H6 | 167.5° | 170.2° |
| N20 | C25 | C24 | H19 | 62.3° | 172.2° |
| N20 | C25 | C24 | H20 | 178.0° | 67.6° |
| C21 | N20 | C25 | C24 | 50.4° | 50.5° |
| C21 | N20 | C25 | C26 | 76.1° | 170.2° |
| N20 | C21 | C22 | H5 | 120.5° | 119.7° |
| N20 | C21 | C22 | H6 | 120.5° | 119.8° |
| N20 | C21 | C22 | O23 | 49.5° | 52.3° |
| C21 | N20 | C25 | H2 | 167.4° | 69.3° |
| N20 | C21 | H5 | H6 | 118.3° | 120.5° |
| N20 | C21 | C22 | H7 | 169.8° | 67.6° |
| N20 | C21 | C22 | H8 | 70.7° | 172.2° |
| C24 | C25 | C26 | H2 | 119.2° | 120.5° |
| C25 | C24 | O23 | H19 | 120.1° | 120.0° |
| C25 | C24 | O23 | H20 | 120.1° | 119.9° |
| C24 | C25 | C26 | O28 | 134.0° | 49.4° |
| C24 | C25 | C26 | O27 | 45.8° | 130.7° |
| C25 | C24 | O23 | C22 | 63.0° | 62.6° |
| C25 | C24 | H19 | H20 | 119.7° | 120.1° |
| C26 | C25 | C24 | O23 | 65.8° | 172.0° |
| C25 | C26 | O28 | O27 | 179.9° | 179.9° |
| C25 | C26 | O27 | H1 | 179.9° | 180.0° |
| C26 | C25 | C24 | H19 | 174.1° | 68.0° |
| C26 | C25 | C24 | H20 | 54.3° | 52.1° |
| C24 | O23 | C22 | C21 | 58.0° | 62.6° |
| O23 | C24 | C25 | H2 | 175.3° | 67.5° |
| C24 | O23 | C22 | H7 | 178.2° | 57.3° |
| C24 | O23 | C22 | H8 | 62.3° | 177.5° |
| O23 | C24 | H19 | H20 | 119.6° | 120.1° |
| O28 | C26 | O27 | H1 | 0.0° | 0.1° |
| O28 | C26 | C25 | H2 | 106.8° | 169.9° |
| O27 | C26 | C25 | H2 | 73.3° | 10.2° |
| C21 | C22 | O23 | H7 | 120.3° | 119.9° |
| C21 | C22 | O23 | H8 | 120.2° | 119.9° |
| C22 | C21 | H5 | H6 | 118.3° | 120.5° |
| C21 | C22 | H7 | H8 | 119.2° | 120.1° |
| O23 | C22 | C21 | H5 | 71.0° | 67.4° |
| O23 | C22 | C21 | H6 | 170.0° | 172.0° |
| O23 | C22 | H7 | H8 | 119.2° | 120.2° |
| C22 | O23 | C24 | H19 | 57.1° | 177.5° |
| C22 | O23 | C24 | H20 | 176.8° | 57.3° |
| H2 | C25 | C24 | H19 | 55.2° | 52.5° |
| H2 | C25 | C24 | H20 | 64.6° | 172.6° |
| H3 | C12 | C13 | H4 | 2.2° | 0.0° |
| H5 | C21 | C22 | H7 | 49.3° | 172.7° |
| H5 | C21 | C22 | H8 | 168.7° | 52.5° |
| H6 | C21 | C22 | H7 | 69.7° | 52.1° |
| H6 | C21 | C22 | H8 | 49.8° | 68.0° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H13 | C05 | C06 | H14 | 0.5° | 0.1° |
| H15 | C15 | C16 | H16 | 1.6° | 0.3° |
