A3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C14 | sing | 1.43Å | 1.43Å | |
| C16 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.54Å | 1.55Å | |
| C14 | C13 | sing | 1.54Å | 1.55Å | |
| C15 | N4 | sing | 1.48Å | 1.50Å | |
| C13 | C12 | sing | 1.54Å | 1.52Å | |
| N3 | C11 | trip | 1.14Å | 1.14Å | |
| N4 | C12 | sing | 1.49Å | 1.46Å | |
| N4 | C7 | sing | 1.39Å | 1.41Å | |
| C11 | C8 | sing | 1.43Å | 1.44Å | |
| F3 | C10 | sing | 1.40Å | 1.32Å | |
| C7 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.45Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.56Å | |
| C10 | F1 | sing | 1.40Å | 1.33Å | |
| C10 | F2 | sing | 1.40Å | 1.32Å | |
| C9 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C14 | C16 | 110.6° | 110.3° |
| O1 | C14 | C15 | 105.5° | 110.4° |
| O1 | C14 | C13 | 111.1° | 110.4° |
| C14 | O1 | H17 | 109.5° | 114.0° |
| C16 | C14 | C15 | 110.5° | 110.3° |
| C16 | C14 | C13 | 112.7° | 110.3° |
| C14 | C16 | H15 | 109.5° | 109.5° |
| C14 | C16 | H14 | 109.5° | 109.4° |
| C14 | C16 | H16 | 109.5° | 109.5° |
| C15 | C14 | C13 | 106.0° | 105.1° |
| C14 | C15 | N4 | 102.6° | 104.6° |
| C14 | C15 | H12 | 111.2° | 110.4° |
| C14 | C15 | H13 | 111.2° | 110.4° |
| C14 | C13 | C12 | 102.9° | 105.0° |
| C14 | C13 | H10 | 111.1° | 110.3° |
| C14 | C13 | H11 | 111.1° | 110.4° |
| C15 | N4 | C12 | 106.3° | 104.2° |
| C15 | N4 | C7 | 122.6° | 111.0° |
| N4 | C15 | H12 | 111.1° | 110.4° |
| N4 | C15 | H13 | 111.1° | 110.4° |
| C13 | C12 | N4 | 101.9° | 104.6° |
| C12 | C13 | H10 | 111.1° | 110.4° |
| C12 | C13 | H11 | 111.1° | 110.3° |
| C13 | C12 | H8 | 111.3° | 110.4° |
| C13 | C12 | H9 | 111.3° | 110.4° |
| N3 | C11 | C8 | 177.9° | 180.0° |
| C12 | N4 | C7 | 118.6° | 111.0° |
| N4 | C12 | H8 | 111.3° | 110.4° |
| N4 | C12 | H9 | 111.3° | 110.4° |
| N4 | C7 | C8 | 130.9° | 121.0° |
| N4 | C7 | C6 | 113.4° | 121.0° |
| C11 | C8 | C7 | 121.5° | 120.5° |
| C11 | C8 | C9 | 119.7° | 120.4° |
| F3 | C10 | C9 | 111.8° | 109.5° |
| F3 | C10 | F1 | 106.3° | 109.5° |
| F3 | C10 | F2 | 107.7° | 109.4° |
| C8 | C7 | C6 | 115.7° | 118.1° |
| C7 | C8 | C9 | 118.5° | 119.1° |
| C7 | C6 | N1 | 131.8° | 133.5° |
| C7 | C6 | C5 | 120.6° | 119.2° |
| C8 | C9 | C10 | 120.6° | 119.4° |
| C8 | C9 | N2 | 125.0° | 121.2° |
| N1 | C6 | C5 | 107.6° | 107.3° |
| C6 | N1 | C3 | 108.5° | 108.8° |
| C6 | N1 | H1 | 125.8° | 125.6° |
| C6 | C5 | N2 | 122.9° | 120.6° |
| C6 | C5 | C4 | 106.9° | 106.4° |
| C9 | C10 | F1 | 112.6° | 109.5° |
| C9 | C10 | F2 | 112.0° | 109.5° |
| C10 | C9 | N2 | 114.2° | 119.4° |
| F1 | C10 | F2 | 106.0° | 109.5° |
| C9 | N2 | C5 | 117.1° | 121.9° |
| N1 | C3 | C4 | 110.0° | 109.6° |
| N1 | C3 | C2 | 121.1° | 125.2° |
| C3 | N1 | H1 | 125.8° | 125.6° |
| N2 | C5 | C4 | 130.2° | 133.0° |
| C5 | C4 | C3 | 107.1° | 107.9° |
| C5 | C4 | H7 | 126.5° | 126.1° |
| C4 | C3 | C2 | 128.8° | 125.2° |
| C3 | C4 | H7 | 126.5° | 126.0° |
| C3 | C2 | C1 | 109.8° | 109.5° |
| C3 | C2 | H5 | 109.4° | 109.5° |
| C3 | C2 | H6 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| C1 | C2 | H6 | 109.4° | 109.5° |
| H10 | C13 | H11 | 109.4° | 110.3° |
| H15 | C16 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.4° |
| H14 | C16 | H16 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 110.4° |
| H12 | C15 | H13 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C14 | C16 | C15 | 116.5° | 122.2° |
| O1 | C14 | C16 | C13 | 125.1° | 122.2° |
| O1 | C14 | C15 | C13 | 117.9° | 119.0° |
| O1 | C14 | C15 | N4 | 109.3° | 95.1° |
| O1 | C14 | C13 | C12 | 132.2° | 119.0° |
| O1 | C14 | C13 | H10 | 108.9° | 0.1° |
| O1 | C14 | C13 | H11 | 13.2° | 122.1° |
| O1 | C14 | C16 | H15 | 180.0° | 62.2° |
| O1 | C14 | C16 | H14 | 60.0° | 57.8° |
| O1 | C14 | C16 | H16 | 60.0° | 177.8° |
| O1 | C14 | C15 | H12 | 9.6° | 146.1° |
| O1 | C14 | C15 | H13 | 131.8° | 23.7° |
| C16 | C14 | C15 | C13 | 122.4° | 118.9° |
| C16 | C14 | C15 | N4 | 131.1° | 142.7° |
| C16 | C14 | C13 | C12 | 102.9° | 118.9° |
| C16 | C14 | C13 | H10 | 16.0° | 122.2° |
| C16 | C14 | C13 | H11 | 138.1° | 0.0° |
| C14 | C16 | H15 | H14 | 120.0° | 120.0° |
| C14 | C16 | H15 | H16 | 120.0° | 120.0° |
| C14 | C16 | H14 | H16 | 120.0° | 120.0° |
| C16 | C14 | C15 | H12 | 110.0° | 23.9° |
| C16 | C14 | C15 | H13 | 12.2° | 98.5° |
| C16 | C14 | O1 | H17 | 180.0° | 59.2° |
| C14 | C15 | N4 | H12 | 118.9° | 118.8° |
| C14 | C15 | N4 | H13 | 118.9° | 118.8° |
| C15 | C14 | C13 | C12 | 18.0° | 0.0° |
| C14 | C15 | N4 | C12 | 34.1° | 39.5° |
| C14 | C15 | N4 | C7 | 175.2° | 159.0° |
| C15 | C14 | C13 | H10 | 137.0° | 118.9° |
| C15 | C14 | C13 | H11 | 100.9° | 118.9° |
| C15 | C14 | C16 | H15 | 63.5° | 60.0° |
| C15 | C14 | C16 | H14 | 56.5° | 180.0° |
| C15 | C14 | C16 | H16 | 176.5° | 60.0° |
| C14 | C15 | H12 | H13 | 123.2° | 122.4° |
| C15 | C14 | O1 | H17 | 60.5° | 178.6° |
| C13 | C14 | C15 | N4 | 8.6° | 23.9° |
| C14 | C13 | C12 | H10 | 119.0° | 118.9° |
| C14 | C13 | C12 | H11 | 119.0° | 118.9° |
| C14 | C13 | C12 | N4 | 38.6° | 23.9° |
| C14 | C13 | H10 | H11 | 123.0° | 122.2° |
| C13 | C14 | C16 | H15 | 54.9° | 175.7° |
| C13 | C14 | C16 | H14 | 174.9° | 64.4° |
| C13 | C14 | C16 | H16 | 65.1° | 55.7° |
| C14 | C13 | C12 | H8 | 80.2° | 95.0° |
| C14 | C13 | C12 | H9 | 157.4° | 142.7° |
| C13 | C14 | C15 | H12 | 127.5° | 94.9° |
| C13 | C14 | C15 | H13 | 110.2° | 142.7° |
| C13 | C14 | O1 | H17 | 54.0° | 62.9° |
| C15 | N4 | C12 | C13 | 46.3° | 39.5° |
| C15 | N4 | C12 | C7 | 143.0° | 119.6° |
| C15 | N4 | C7 | C8 | 26.5° | 122.3° |
| C15 | N4 | C7 | C6 | 150.1° | 57.8° |
| C15 | N4 | C12 | H8 | 72.4° | 79.3° |
| C15 | N4 | C12 | H9 | 165.1° | 158.3° |
| N4 | C15 | H12 | H13 | 123.2° | 122.4° |
| C13 | C12 | N4 | H8 | 118.8° | 118.8° |
| C13 | C12 | N4 | H9 | 118.8° | 118.8° |
| C13 | C12 | N4 | C7 | 170.7° | 159.1° |
| C12 | C13 | H10 | H11 | 123.0° | 122.2° |
| C13 | C12 | H8 | H9 | 123.5° | 122.4° |
| N3 | C11 | C8 | C7 | 127.2° | 105.4° |
| N3 | C11 | C8 | C9 | 45.9° | 74.7° |
| C12 | N4 | C7 | C8 | 110.2° | 122.3° |
| C12 | N4 | C7 | C6 | 73.3° | 57.6° |
| N4 | C12 | C13 | H10 | 157.6° | 95.0° |
| N4 | C12 | C13 | H11 | 80.4° | 142.8° |
| N4 | C12 | H8 | H9 | 123.5° | 122.4° |
| C12 | N4 | C15 | H12 | 153.0° | 79.3° |
| C12 | N4 | C15 | H13 | 84.8° | 158.3° |
| N4 | C7 | C8 | C11 | 14.7° | 0.1° |
| N4 | C7 | C8 | C6 | 176.5° | 179.9° |
| N4 | C7 | C8 | C9 | 172.2° | 180.0° |
| N4 | C7 | C6 | N1 | 7.1° | 0.1° |
| N4 | C7 | C6 | C5 | 175.2° | 180.0° |
| C7 | N4 | C12 | H8 | 70.5° | 40.2° |
| C7 | N4 | C12 | H9 | 51.9° | 82.1° |
| C7 | N4 | C15 | H12 | 65.9° | 40.3° |
| C7 | N4 | C15 | H13 | 56.3° | 82.1° |
| C11 | C8 | C7 | C9 | 173.1° | 179.9° |
| C11 | C8 | C7 | C6 | 168.8° | 180.0° |
| C11 | C8 | C9 | C10 | 16.6° | 0.1° |
| C11 | C8 | C9 | N2 | 168.8° | 179.9° |
| F3 | C10 | C9 | C8 | 66.8° | 65.0° |
| F3 | C10 | C9 | F1 | 119.6° | 120.0° |
| F3 | C10 | C9 | F2 | 121.1° | 120.0° |
| F3 | C10 | F1 | F2 | 114.5° | 119.9° |
| F3 | C10 | C9 | N2 | 108.3° | 115.0° |
| C8 | C7 | C6 | N1 | 175.8° | 180.0° |
| C8 | C7 | C6 | C5 | 1.9° | 0.1° |
| C7 | C8 | C9 | C10 | 170.2° | 180.0° |
| C7 | C8 | C9 | N2 | 4.4° | 0.0° |
| C6 | C7 | C8 | C9 | 4.3° | 0.1° |
| C7 | C6 | N1 | C5 | 177.9° | 179.9° |
| C7 | C6 | N1 | C3 | 177.4° | 180.0° |
| C7 | C6 | C5 | N2 | 0.9° | 0.0° |
| C7 | C6 | C5 | C4 | 178.2° | 179.9° |
| C7 | C6 | N1 | H1 | 2.6° | 0.1° |
| C8 | C9 | C10 | N2 | 175.2° | 180.0° |
| C8 | C9 | C10 | F1 | 52.8° | 175.0° |
| C8 | C9 | C10 | F2 | 172.1° | 55.0° |
| C8 | C9 | N2 | C5 | 1.5° | 0.0° |
| C6 | N1 | C3 | H1 | 180.0° | 179.9° |
| N1 | C6 | C5 | N2 | 179.1° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.2° |
| C6 | N1 | C3 | C4 | 0.8° | 0.1° |
| C6 | N1 | C3 | C2 | 177.6° | 179.9° |
| C6 | C5 | N2 | C9 | 1.1° | 0.0° |
| C5 | C6 | N1 | C3 | 0.5° | 0.0° |
| C6 | C5 | N2 | C4 | 178.8° | 179.8° |
| C6 | C5 | C4 | C3 | 0.4° | 0.2° |
| C6 | C5 | C4 | H7 | 179.6° | 180.0° |
| C5 | C6 | N1 | H1 | 179.5° | 180.0° |
| C9 | C10 | F1 | F2 | 122.8° | 120.1° |
| C10 | C9 | N2 | C5 | 173.4° | 180.0° |
| F1 | C10 | C9 | N2 | 132.1° | 5.0° |
| F2 | C10 | C9 | N2 | 12.7° | 125.0° |
| C9 | N2 | C5 | C4 | 177.7° | 179.8° |
| N1 | C3 | C4 | C5 | 0.7° | 0.2° |
| N1 | C3 | C4 | C2 | 178.2° | 180.0° |
| N1 | C3 | C2 | C1 | 111.1° | 95.0° |
| N1 | C3 | C4 | H7 | 179.3° | 180.0° |
| N1 | C3 | C2 | H5 | 128.8° | 145.0° |
| N1 | C3 | C2 | H6 | 8.9° | 25.0° |
| N2 | C5 | C4 | C3 | 178.5° | 179.9° |
| N2 | C5 | C4 | H7 | 1.5° | 0.2° |
| C5 | C4 | C3 | H7 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 177.5° | 179.8° |
| C4 | C3 | C2 | C1 | 70.8° | 85.0° |
| C4 | C3 | C2 | H5 | 49.3° | 35.1° |
| C4 | C3 | C2 | H6 | 169.1° | 155.0° |
| C4 | C3 | N1 | H1 | 179.2° | 179.8° |
| C3 | C2 | C1 | H5 | 120.1° | 120.0° |
| C3 | C2 | C1 | H6 | 120.0° | 120.0° |
| C2 | C3 | C4 | H7 | 2.5° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 60.1° |
| C3 | C2 | C1 | H4 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H5 | H6 | 119.8° | 120.0° |
| C2 | C3 | N1 | H1 | 2.4° | 0.2° |
| C2 | C1 | H2 | H4 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 119.9° | 120.0° |
| H10 | C13 | C12 | H8 | 38.8° | 146.2° |
| H10 | C13 | C12 | H9 | 83.7° | 23.8° |
| H11 | C13 | C12 | H8 | 160.9° | 24.0° |
| H11 | C13 | C12 | H9 | 38.4° | 98.4° |
| H15 | C16 | H14 | H16 | 120.0° | 120.0° |
| H2 | C1 | H4 | H3 | 120.0° | 120.0° |
| H2 | C1 | C2 | H5 | 59.9° | 59.9° |
| H2 | C1 | C2 | H6 | 59.9° | 179.9° |
| H4 | C1 | C2 | H5 | 180.0° | 180.0° |
| H4 | C1 | C2 | H6 | 60.1° | 60.0° |
| H3 | C1 | C2 | H5 | 60.1° | 60.0° |
| H3 | C1 | C2 | H6 | 180.0° | 60.0° |
