A4J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C2 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C5 | sing | 1.54Å | 1.52Å | |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| C5 | N1 | sing | 1.48Å | 1.46Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| N4 | C16 | trip | 1.14Å | 1.14Å | |
| N1 | C4 | sing | 1.49Å | 1.47Å | |
| N1 | C6 | sing | 1.38Å | 1.37Å | |
| C16 | C7 | sing | 1.43Å | 1.44Å | |
| F2 | C15 | sing | 1.40Å | 1.34Å | |
| C6 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C10 | doub | 1.33Å | 1.33Å | Aromatic |
| C8 | C15 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | F1 | sing | 1.40Å | 1.32Å | |
| C15 | F3 | sing | 1.40Å | 1.35Å | |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N3 | sing | 1.39Å | 1.36Å | |
| O2 | C12 | sing | 1.43Å | 1.43Å | |
| C14 | N3 | sing | 1.48Å | 1.47Å | |
| C14 | C13 | sing | 1.55Å | 1.52Å | |
| N3 | C11 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.55Å | 1.54Å | |
| C12 | C11 | sing | 1.54Å | 1.52Å | |
| C13 | O1 | sing | 1.43Å | 1.43Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C2 | C1 | 109.3° | 110.3° |
| O3 | C2 | C5 | 107.0° | 110.3° |
| O3 | C2 | C3 | 110.5° | 110.4° |
| C2 | O3 | H19 | 109.5° | 114.0° |
| C1 | C2 | C5 | 111.4° | 110.3° |
| C1 | C2 | C3 | 113.0° | 110.3° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C5 | C2 | C3 | 105.4° | 105.1° |
| C2 | C5 | N1 | 103.8° | 107.1° |
| C2 | C5 | H11 | 110.9° | 109.9° |
| C2 | C5 | H10 | 110.9° | 109.9° |
| C2 | C3 | C4 | 102.2° | 102.9° |
| C2 | C3 | H7 | 111.2° | 110.7° |
| C2 | C3 | H6 | 111.3° | 110.7° |
| C5 | N1 | C4 | 111.6° | 105.8° |
| C5 | N1 | C6 | 125.0° | 111.0° |
| N1 | C5 | H11 | 110.9° | 109.9° |
| N1 | C5 | H10 | 110.9° | 110.0° |
| C3 | C4 | N1 | 104.5° | 103.4° |
| C3 | C4 | H9 | 110.7° | 110.7° |
| C3 | C4 | H8 | 110.7° | 110.7° |
| C4 | C3 | H7 | 111.2° | 110.7° |
| C4 | C3 | H6 | 111.2° | 110.8° |
| N4 | C16 | C7 | 178.0° | 180.0° |
| C4 | N1 | C6 | 118.9° | 111.0° |
| N1 | C4 | H9 | 110.7° | 110.7° |
| N1 | C4 | H8 | 110.7° | 110.7° |
| N1 | C6 | C7 | 121.0° | 119.8° |
| N1 | C6 | N2 | 115.0° | 119.9° |
| C16 | C7 | C6 | 125.9° | 120.5° |
| C16 | C7 | C8 | 120.0° | 120.5° |
| F2 | C15 | C8 | 112.4° | 109.5° |
| F2 | C15 | F1 | 104.9° | 109.4° |
| F2 | C15 | F3 | 108.1° | 109.5° |
| C7 | C6 | N2 | 123.9° | 120.3° |
| C6 | C7 | C8 | 114.0° | 118.9° |
| C6 | N2 | C10 | 119.8° | 121.6° |
| C7 | C8 | C15 | 120.3° | 120.7° |
| C7 | C8 | C9 | 122.3° | 118.6° |
| N2 | C10 | C9 | 122.0° | 121.1° |
| N2 | C10 | N3 | 115.7° | 119.5° |
| C15 | C8 | C9 | 117.4° | 120.7° |
| C8 | C15 | F1 | 112.9° | 109.5° |
| C8 | C15 | F3 | 112.4° | 109.5° |
| C8 | C9 | C10 | 118.0° | 119.6° |
| C8 | C9 | H12 | 121.0° | 120.2° |
| F1 | C15 | F3 | 105.6° | 109.5° |
| C9 | C10 | N3 | 122.3° | 119.5° |
| C10 | C9 | H12 | 121.0° | 120.2° |
| C10 | N3 | C14 | 120.6° | 111.0° |
| C10 | N3 | C11 | 126.8° | 111.0° |
| O2 | C12 | C13 | 108.7° | 110.7° |
| O2 | C12 | C11 | 109.8° | 110.7° |
| O2 | C12 | H1 | 112.9° | 110.7° |
| C12 | O2 | H18 | 109.5° | 114.0° |
| N3 | C14 | C13 | 102.5° | 104.8° |
| C14 | N3 | C11 | 112.6° | 108.6° |
| N3 | C14 | H16 | 111.2° | 110.4° |
| N3 | C14 | H15 | 111.2° | 110.3° |
| C14 | C13 | C12 | 102.0° | 101.6° |
| C14 | C13 | O1 | 109.9° | 111.0° |
| C14 | C13 | H2 | 110.8° | 111.1° |
| C13 | C14 | H16 | 111.2° | 110.4° |
| C13 | C14 | H15 | 111.2° | 110.4° |
| N3 | C11 | C12 | 100.7° | 107.2° |
| N3 | C11 | H14 | 111.6° | 109.8° |
| N3 | C11 | H13 | 111.6° | 109.9° |
| C13 | C12 | C11 | 102.1° | 103.1° |
| C12 | C13 | O1 | 111.1° | 111.0° |
| C12 | C13 | H2 | 110.5° | 111.0° |
| C13 | C12 | H1 | 111.3° | 110.7° |
| C12 | C11 | H14 | 111.6° | 109.8° |
| C12 | C11 | H13 | 111.6° | 110.1° |
| C11 | C12 | H1 | 111.5° | 110.7° |
| O1 | C13 | H2 | 112.1° | 110.9° |
| C13 | O1 | H17 | 109.5° | 113.9° |
| H9 | C4 | H8 | 109.4° | 110.6° |
| H3 | C1 | H5 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.5° | 110.8° |
| H11 | C5 | H10 | 109.5° | 110.0° |
| H14 | C11 | H13 | 109.5° | 109.9° |
| H16 | C14 | H15 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C2 | C1 | C5 | 118.1° | 122.1° |
| O3 | C2 | C1 | C3 | 123.5° | 122.2° |
| O3 | C2 | C5 | C3 | 117.7° | 119.0° |
| O3 | C2 | C5 | N1 | 91.5° | 120.2° |
| O3 | C2 | C3 | C4 | 80.0° | 97.0° |
| O3 | C2 | C1 | H3 | 180.0° | 62.1° |
| O3 | C2 | C1 | H5 | 60.0° | 57.9° |
| O3 | C2 | C1 | H4 | 60.0° | 178.0° |
| O3 | C2 | C3 | H7 | 161.2° | 21.3° |
| O3 | C2 | C3 | H6 | 38.9° | 144.6° |
| O3 | C2 | C5 | H11 | 27.6° | 0.9° |
| O3 | C2 | C5 | H10 | 149.4° | 120.4° |
| C1 | C2 | C5 | C3 | 122.9° | 118.9° |
| C1 | C2 | C5 | N1 | 149.0° | 117.7° |
| C1 | C2 | C3 | C4 | 157.2° | 140.8° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H5 | H4 | 120.0° | 120.1° |
| C1 | C2 | C3 | H7 | 38.4° | 100.9° |
| C1 | C2 | C3 | H6 | 84.0° | 22.4° |
| C1 | C2 | C5 | H11 | 91.9° | 123.0° |
| C1 | C2 | C5 | H10 | 30.0° | 1.8° |
| C1 | C2 | O3 | H19 | 180.0° | 59.3° |
| C2 | C5 | N1 | H11 | 119.1° | 119.3° |
| C2 | C5 | N1 | H10 | 119.1° | 119.4° |
| C5 | C2 | C3 | C4 | 35.4° | 21.9° |
| C2 | C5 | N1 | C4 | 6.5° | 25.2° |
| C2 | C5 | N1 | C6 | 149.2° | 145.7° |
| C5 | C2 | C1 | H3 | 61.9° | 60.0° |
| C5 | C2 | C1 | H5 | 58.1° | 180.0° |
| C5 | C2 | C1 | H4 | 178.0° | 59.9° |
| C5 | C2 | C3 | H7 | 83.4° | 140.2° |
| C5 | C2 | C3 | H6 | 154.2° | 96.5° |
| C2 | C5 | H11 | H10 | 122.6° | 121.2° |
| C5 | C2 | O3 | H19 | 59.3° | 178.6° |
| C3 | C2 | C5 | N1 | 26.2° | 1.2° |
| C2 | C3 | C4 | H7 | 118.8° | 118.3° |
| C2 | C3 | C4 | H6 | 118.8° | 118.4° |
| C2 | C3 | C4 | N1 | 30.8° | 37.4° |
| C2 | C3 | C4 | H9 | 150.0° | 155.9° |
| C2 | C3 | C4 | H8 | 88.5° | 81.2° |
| C3 | C2 | C1 | H3 | 56.5° | 175.7° |
| C3 | C2 | C1 | H5 | 176.5° | 64.3° |
| C3 | C2 | C1 | H4 | 63.5° | 55.7° |
| C2 | C3 | H7 | H6 | 123.4° | 123.2° |
| C3 | C2 | C5 | H11 | 145.2° | 118.2° |
| C3 | C2 | C5 | H10 | 92.9° | 120.6° |
| C3 | C2 | O3 | H19 | 55.0° | 62.8° |
| C5 | N1 | C4 | C3 | 15.6° | 39.2° |
| C5 | N1 | C4 | C6 | 157.4° | 120.5° |
| C5 | N1 | C6 | C7 | 32.3° | 177.2° |
| C5 | N1 | C6 | N2 | 150.9° | 2.8° |
| C5 | N1 | C4 | H9 | 134.8° | 157.7° |
| C5 | N1 | C4 | H8 | 103.6° | 79.4° |
| N1 | C5 | H11 | H10 | 122.6° | 121.2° |
| C3 | C4 | N1 | H9 | 119.2° | 118.5° |
| C3 | C4 | N1 | H8 | 119.2° | 118.6° |
| C3 | C4 | N1 | C6 | 173.0° | 159.7° |
| C3 | C4 | H9 | H8 | 122.3° | 123.1° |
| C4 | C3 | H7 | H6 | 123.3° | 123.3° |
| N4 | C16 | C7 | C6 | 46.6° | 116.3° |
| N4 | C16 | C7 | C8 | 129.6° | 63.7° |
| C4 | N1 | C6 | C7 | 173.6° | 59.8° |
| C4 | N1 | C6 | N2 | 3.2° | 120.1° |
| N1 | C4 | H9 | H8 | 122.3° | 123.0° |
| N1 | C4 | C3 | H7 | 88.0° | 155.7° |
| N1 | C4 | C3 | H6 | 149.6° | 81.0° |
| C4 | N1 | C5 | H11 | 125.6° | 94.1° |
| C4 | N1 | C5 | H10 | 112.6° | 144.6° |
| N1 | C6 | C7 | C16 | 0.4° | 0.1° |
| N1 | C6 | C7 | N2 | 176.5° | 180.0° |
| N1 | C6 | C7 | C8 | 176.8° | 180.0° |
| N1 | C6 | N2 | C10 | 175.2° | 180.0° |
| C6 | N1 | C4 | H9 | 67.8° | 81.8° |
| C6 | N1 | C4 | H8 | 53.8° | 41.1° |
| C6 | N1 | C5 | H11 | 30.1° | 26.4° |
| C6 | N1 | C5 | H10 | 91.7° | 94.9° |
| C16 | C7 | C6 | C8 | 176.4° | 179.9° |
| C16 | C7 | C6 | N2 | 176.1° | 179.9° |
| C16 | C7 | C8 | C15 | 6.3° | 0.0° |
| C16 | C7 | C8 | C9 | 174.6° | 179.9° |
| F2 | C15 | C8 | C7 | 51.6° | 60.0° |
| F2 | C15 | C8 | F1 | 118.5° | 120.0° |
| F2 | C15 | C8 | F3 | 122.2° | 120.0° |
| F2 | C15 | C8 | C9 | 127.6° | 119.9° |
| F2 | C15 | F1 | F3 | 114.1° | 120.0° |
| C7 | C6 | N2 | C10 | 1.5° | 0.0° |
| C6 | C7 | C8 | C15 | 177.1° | 180.0° |
| C6 | C7 | C8 | C9 | 2.0° | 0.1° |
| N2 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | N2 | C10 | C9 | 1.7° | 0.0° |
| C6 | N2 | C10 | N3 | 179.4° | 180.0° |
| C7 | C8 | C15 | C9 | 179.2° | 179.9° |
| C7 | C8 | C15 | F1 | 170.0° | 180.0° |
| C7 | C8 | C15 | F3 | 70.6° | 60.0° |
| C7 | C8 | C9 | C10 | 1.9° | 0.1° |
| C7 | C8 | C9 | H12 | 178.1° | 180.0° |
| N2 | C10 | C9 | C8 | 0.0° | 0.1° |
| N2 | C10 | C9 | N3 | 178.9° | 180.0° |
| N2 | C10 | N3 | C14 | 3.5° | 120.8° |
| N2 | C10 | N3 | C11 | 176.4° | 0.0° |
| N2 | C10 | C9 | H12 | 180.0° | 179.9° |
| C8 | C15 | F1 | F3 | 123.2° | 120.0° |
| C15 | C8 | C9 | C10 | 177.2° | 180.0° |
| C15 | C8 | C9 | H12 | 2.8° | 0.1° |
| C9 | C8 | C15 | F1 | 9.1° | 0.1° |
| C9 | C8 | C15 | F3 | 110.2° | 120.1° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | N3 | 178.9° | 180.0° |
| C9 | C10 | N3 | C14 | 177.6° | 59.2° |
| C9 | C10 | N3 | C11 | 2.5° | 180.0° |
| C10 | N3 | C14 | C11 | 179.9° | 122.2° |
| C10 | N3 | C14 | C13 | 172.6° | 146.4° |
| C10 | N3 | C11 | C12 | 159.8° | 123.3° |
| N3 | C10 | C9 | H12 | 1.1° | 0.1° |
| C10 | N3 | C11 | H14 | 41.2° | 117.4° |
| C10 | N3 | C11 | H13 | 81.6° | 3.7° |
| C10 | N3 | C14 | H16 | 53.7° | 27.5° |
| C10 | N3 | C14 | H15 | 68.5° | 94.8° |
| O2 | C12 | C13 | C14 | 71.3° | 154.1° |
| O2 | C12 | C11 | N3 | 76.2° | 140.7° |
| O2 | C12 | C13 | C11 | 116.0° | 118.4° |
| O2 | C12 | C13 | H1 | 125.0° | 123.2° |
| O2 | C12 | C11 | H1 | 126.0° | 123.2° |
| O2 | C12 | C13 | O1 | 171.6° | 87.8° |
| O2 | C12 | C13 | H2 | 46.5° | 35.9° |
| O2 | C12 | C11 | H14 | 42.4° | 21.4° |
| O2 | C12 | C11 | H13 | 165.2° | 99.8° |
| N3 | C14 | C13 | H16 | 118.9° | 118.8° |
| N3 | C14 | C13 | H15 | 118.9° | 118.8° |
| N3 | C14 | C13 | C12 | 31.6° | 37.1° |
| C14 | N3 | C11 | C12 | 20.1° | 1.1° |
| N3 | C14 | C13 | O1 | 86.4° | 155.1° |
| N3 | C14 | C13 | H2 | 149.2° | 81.0° |
| C14 | N3 | C11 | H14 | 138.7° | 120.4° |
| C14 | N3 | C11 | H13 | 98.5° | 118.6° |
| N3 | C14 | H16 | H15 | 123.2° | 122.3° |
| C13 | C14 | N3 | C11 | 7.5° | 24.2° |
| C14 | C13 | C12 | O1 | 117.1° | 118.1° |
| C14 | C13 | C12 | H2 | 117.8° | 118.1° |
| C14 | C13 | C12 | C11 | 44.7° | 35.6° |
| C14 | C13 | O1 | H2 | 123.7° | 124.0° |
| C14 | C13 | C12 | H1 | 163.7° | 82.8° |
| C13 | C14 | H16 | H15 | 123.2° | 122.3° |
| C14 | C13 | O1 | H17 | 180.0° | 64.6° |
| N3 | C11 | C12 | C13 | 38.9° | 22.2° |
| N3 | C11 | C12 | H14 | 118.6° | 119.3° |
| N3 | C11 | C12 | H13 | 118.6° | 119.6° |
| N3 | C11 | H14 | H13 | 124.1° | 121.1° |
| N3 | C11 | C12 | H1 | 157.8° | 96.1° |
| C11 | N3 | C14 | H16 | 126.4° | 94.7° |
| C11 | N3 | C14 | H15 | 111.4° | 142.9° |
| C13 | C12 | C11 | H1 | 118.9° | 118.4° |
| C12 | C13 | O1 | H2 | 124.2° | 123.8° |
| C13 | C12 | C11 | H14 | 157.5° | 97.1° |
| C13 | C12 | C11 | H13 | 79.6° | 141.8° |
| C12 | C13 | C14 | H16 | 150.5° | 81.8° |
| C12 | C13 | C14 | H15 | 87.3° | 155.8° |
| C12 | C13 | O1 | H17 | 67.8° | 176.9° |
| C13 | C12 | O2 | H18 | 180.0° | 180.0° |
| C11 | C12 | C13 | O1 | 72.5° | 153.7° |
| C11 | C12 | C13 | H2 | 162.5° | 82.5° |
| C12 | C11 | H14 | H13 | 124.0° | 121.2° |
| C11 | C12 | O2 | H18 | 69.1° | 66.4° |
| O1 | C13 | C12 | H1 | 46.6° | 35.3° |
| O1 | C13 | C14 | H16 | 32.5° | 36.3° |
| O1 | C13 | C14 | H15 | 154.7° | 86.1° |
| H9 | C4 | C3 | H7 | 31.2° | 85.8° |
| H9 | C4 | C3 | H6 | 91.1° | 37.5° |
| H8 | C4 | C3 | H7 | 152.7° | 37.1° |
| H8 | C4 | C3 | H6 | 30.4° | 160.5° |
| H2 | C13 | C12 | H1 | 78.5° | 159.1° |
| H2 | C13 | C14 | H16 | 91.9° | 160.2° |
| H2 | C13 | C14 | H15 | 30.3° | 37.8° |
| H2 | C13 | O1 | H17 | 56.4° | 59.3° |
| H3 | C1 | H5 | H4 | 120.0° | 119.9° |
| H14 | C11 | C12 | H1 | 83.6° | 144.6° |
| H13 | C11 | C12 | H1 | 39.3° | 23.4° |
| H1 | C12 | O2 | H18 | 56.0° | 56.8° |
