A1L6W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C16 | N1 | sing | 1.47Å | 1.47Å | |
| F1 | C12 | sing | 1.40Å | 1.30Å | |
| C15 | N3 | sing | 1.46Å | 1.45Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.47Å | 1.44Å | |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C9 | sing | 1.51Å | 1.48Å | |
| C12 | F3 | sing | 1.40Å | 1.29Å | |
| C12 | F2 | sing | 1.40Å | 1.33Å | |
| N3 | C14 | sing | 1.33Å | 1.32Å | |
| N2 | C2 | sing | 1.46Å | 1.45Å | |
| N2 | C3 | sing | 1.35Å | 1.33Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | doub | 1.35Å | 1.31Å | |
| C13 | C14 | sing | 1.50Å | 1.48Å | |
| C14 | O3 | doub | 1.21Å | 1.24Å | |
| C6 | C5 | sing | 1.47Å | 1.47Å | |
| C6 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | O2 | doub | 1.22Å | 1.21Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 119.2° | 120.0° |
| O1 | C1 | C2 | 119.4° | 120.0° |
| C15 | C16 | N1 | 111.6° | 108.2° |
| C16 | C15 | N3 | 110.3° | 110.8° |
| C16 | C15 | H8 | 109.3° | 109.2° |
| C16 | C15 | H9 | 109.3° | 109.2° |
| C15 | C16 | H10 | 108.9° | 109.7° |
| C15 | C16 | H11 | 108.9° | 109.7° |
| C16 | N1 | C1 | 119.0° | 121.4° |
| C16 | N1 | C13 | 117.9° | 117.3° |
| N1 | C16 | H10 | 108.9° | 109.7° |
| N1 | C16 | H11 | 108.9° | 109.7° |
| F1 | C12 | C9 | 113.6° | 109.4° |
| F1 | C12 | F3 | 105.7° | 109.5° |
| F1 | C12 | F2 | 106.9° | 109.5° |
| C15 | N3 | C14 | 124.9° | 124.5° |
| N3 | C15 | H8 | 109.3° | 109.2° |
| N3 | C15 | H9 | 109.3° | 109.2° |
| C15 | N3 | H16 | 117.6° | 117.8° |
| C7 | C8 | C9 | 119.4° | 120.1° |
| C8 | C7 | C6 | 121.6° | 119.9° |
| C8 | C7 | H13 | 119.2° | 120.1° |
| C7 | C8 | H14 | 120.3° | 120.0° |
| C8 | C9 | C12 | 119.8° | 119.8° |
| C8 | C9 | C10 | 120.5° | 120.4° |
| C9 | C8 | H14 | 120.3° | 119.9° |
| N1 | C1 | C2 | 121.4° | 120.0° |
| C1 | N1 | C13 | 123.1° | 121.3° |
| C1 | C2 | N2 | 112.7° | 109.5° |
| C1 | C2 | H1 | 108.6° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| N1 | C13 | C14 | 112.6° | 108.9° |
| N1 | C13 | H6 | 108.7° | 109.5° |
| N1 | C13 | H7 | 108.7° | 109.7° |
| C7 | C6 | C5 | 124.0° | 120.2° |
| C7 | C6 | C11 | 117.3° | 119.6° |
| C6 | C7 | H13 | 119.2° | 120.0° |
| C9 | C12 | F3 | 114.6° | 109.5° |
| C9 | C12 | F2 | 111.2° | 109.5° |
| C12 | C9 | C10 | 119.6° | 119.8° |
| F3 | C12 | F2 | 104.2° | 109.5° |
| N3 | C14 | C13 | 118.4° | 123.1° |
| N3 | C14 | O3 | 123.5° | 118.4° |
| C14 | N3 | H16 | 117.6° | 117.7° |
| C2 | N2 | C3 | 121.6° | 120.0° |
| N2 | C2 | H1 | 108.7° | 109.4° |
| N2 | C2 | H2 | 108.7° | 109.5° |
| C2 | N2 | H12 | 119.2° | 120.0° |
| N2 | C3 | C4 | 116.5° | 120.0° |
| N2 | C3 | O2 | 120.8° | 119.9° |
| C3 | N2 | H12 | 119.2° | 119.9° |
| C9 | C10 | C11 | 118.9° | 120.2° |
| C9 | C10 | H5 | 120.5° | 119.9° |
| C3 | C4 | C5 | 125.5° | 120.0° |
| C4 | C3 | O2 | 122.7° | 120.1° |
| C3 | C4 | H3 | 117.3° | 120.1° |
| C4 | C5 | C6 | 127.2° | 120.0° |
| C5 | C4 | H3 | 117.2° | 120.0° |
| C4 | C5 | H4 | 116.4° | 120.0° |
| C13 | C14 | O3 | 118.1° | 118.5° |
| C14 | C13 | H6 | 108.7° | 109.5° |
| C14 | C13 | H7 | 108.7° | 109.6° |
| C5 | C6 | C11 | 118.7° | 120.2° |
| C6 | C5 | H4 | 116.4° | 120.0° |
| C6 | C11 | C10 | 122.3° | 119.8° |
| C6 | C11 | H15 | 118.9° | 120.1° |
| C11 | C10 | H5 | 120.5° | 119.9° |
| C10 | C11 | H15 | 118.8° | 120.1° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.6° |
| H8 | C15 | H9 | 109.5° | 109.2° |
| H10 | C16 | H11 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C16 | 6.0° | 0.3° |
| O1 | C1 | N1 | C2 | 179.8° | 179.7° |
| O1 | C1 | N1 | C13 | 173.4° | 179.7° |
| O1 | C1 | C2 | N2 | 7.6° | 0.3° |
| O1 | C1 | C2 | H1 | 112.9° | 119.7° |
| O1 | C1 | C2 | H2 | 128.1° | 120.3° |
| C15 | C16 | N1 | H10 | 120.3° | 119.6° |
| C15 | C16 | N1 | H11 | 120.3° | 119.7° |
| C16 | C15 | N3 | H8 | 120.1° | 120.3° |
| C16 | C15 | N3 | H9 | 120.1° | 120.3° |
| C15 | C16 | N1 | C1 | 127.7° | 118.5° |
| C15 | C16 | N1 | C13 | 51.7° | 61.5° |
| C16 | C15 | N3 | C14 | 0.9° | 21.9° |
| C16 | C15 | H8 | H9 | 119.6° | 119.4° |
| C15 | C16 | H10 | H11 | 119.0° | 120.6° |
| C16 | C15 | N3 | H16 | 179.1° | 158.1° |
| N1 | C16 | C15 | N3 | 40.6° | 46.7° |
| C16 | N1 | C1 | C13 | 179.4° | 180.0° |
| C16 | N1 | C1 | C2 | 173.8° | 180.0° |
| C16 | N1 | C13 | C14 | 20.0° | 42.7° |
| C16 | N1 | C13 | H6 | 140.5° | 77.1° |
| C16 | N1 | C13 | H7 | 100.5° | 162.6° |
| N1 | C16 | C15 | H8 | 160.7° | 167.0° |
| N1 | C16 | C15 | H9 | 79.5° | 73.6° |
| N1 | C16 | H10 | H11 | 119.0° | 120.6° |
| F1 | C12 | C9 | C8 | 21.1° | 150.0° |
| F1 | C12 | C9 | F3 | 121.5° | 120.0° |
| F1 | C12 | C9 | F2 | 120.6° | 120.0° |
| F1 | C12 | F3 | F2 | 112.5° | 120.1° |
| F1 | C12 | C9 | C10 | 161.3° | 30.0° |
| C15 | N3 | C14 | H16 | 180.0° | 180.0° |
| C15 | N3 | C14 | C13 | 32.1° | 4.3° |
| C15 | N3 | C14 | O3 | 147.9° | 175.7° |
| N3 | C15 | H8 | H9 | 119.6° | 119.4° |
| N3 | C15 | C16 | H10 | 160.9° | 166.4° |
| N3 | C15 | C16 | H11 | 79.7° | 73.0° |
| C7 | C8 | C9 | H14 | 180.0° | 180.0° |
| C8 | C7 | C6 | H13 | 180.0° | 179.9° |
| C7 | C8 | C9 | C12 | 178.4° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.1° |
| C8 | C7 | C6 | C5 | 179.6° | 180.0° |
| C8 | C7 | C6 | C11 | 0.6° | 0.3° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C8 | C9 | C12 | C10 | 177.6° | 179.9° |
| C8 | C9 | C12 | F3 | 142.6° | 90.1° |
| C8 | C9 | C12 | F2 | 99.6° | 30.0° |
| C8 | C9 | C10 | C11 | 1.2° | 0.3° |
| C8 | C9 | C10 | H5 | 178.8° | 179.8° |
| C9 | C8 | C7 | H13 | 179.9° | 180.0° |
| N1 | C1 | C2 | N2 | 172.6° | 180.0° |
| C1 | N1 | C13 | C14 | 159.4° | 137.3° |
| N1 | C1 | C2 | H1 | 66.9° | 60.0° |
| N1 | C1 | C2 | H2 | 52.1° | 60.0° |
| C1 | N1 | C13 | H6 | 38.9° | 103.0° |
| C1 | N1 | C13 | H7 | 80.1° | 17.4° |
| C1 | N1 | C16 | H10 | 7.3° | 1.2° |
| C1 | N1 | C16 | H11 | 112.0° | 121.8° |
| C2 | C1 | N1 | C13 | 6.8° | 0.0° |
| C1 | C2 | N2 | H1 | 120.5° | 120.0° |
| C1 | C2 | N2 | H2 | 120.5° | 120.0° |
| C1 | C2 | N2 | C3 | 176.2° | 180.0° |
| C1 | C2 | H1 | H2 | 118.5° | 120.0° |
| C1 | C2 | N2 | H12 | 3.8° | 0.0° |
| N1 | C13 | C14 | N3 | 21.4° | 12.6° |
| N1 | C13 | C14 | H6 | 120.5° | 119.7° |
| N1 | C13 | C14 | H7 | 120.5° | 120.0° |
| N1 | C13 | C14 | O3 | 158.7° | 167.3° |
| N1 | C13 | H6 | H7 | 118.5° | 120.4° |
| C13 | N1 | C16 | H10 | 172.1° | 178.9° |
| C13 | N1 | C16 | H11 | 68.6° | 58.2° |
| C7 | C6 | C5 | C4 | 3.1° | 0.3° |
| C7 | C6 | C5 | C11 | 179.8° | 179.7° |
| C7 | C6 | C11 | C10 | 0.3° | 0.5° |
| C7 | C6 | C5 | H4 | 176.9° | 179.7° |
| C6 | C7 | C8 | H14 | 179.9° | 180.0° |
| C7 | C6 | C11 | H15 | 179.7° | 179.7° |
| C9 | C12 | F3 | F2 | 121.7° | 120.0° |
| C12 | C9 | C10 | C11 | 178.8° | 179.8° |
| C12 | C9 | C10 | H5 | 1.2° | 0.3° |
| C12 | C9 | C8 | H14 | 1.6° | 0.0° |
| F3 | C12 | C9 | C10 | 39.8° | 90.0° |
| F2 | C12 | C9 | C10 | 78.0° | 149.9° |
| N3 | C14 | C13 | O3 | 179.9° | 180.0° |
| N3 | C14 | C13 | H6 | 99.1° | 107.1° |
| N3 | C14 | C13 | H7 | 141.8° | 132.6° |
| C14 | N3 | C15 | H8 | 121.0° | 142.2° |
| C14 | N3 | C15 | H9 | 119.2° | 98.4° |
| C2 | N2 | C3 | H12 | 180.0° | 179.9° |
| C2 | N2 | C3 | C4 | 168.6° | 180.0° |
| C2 | N2 | C3 | O2 | 10.8° | 0.0° |
| N2 | C2 | H1 | H2 | 118.5° | 120.0° |
| N2 | C3 | C4 | O2 | 179.4° | 180.0° |
| N2 | C3 | C4 | C5 | 170.6° | 180.0° |
| C3 | N2 | C2 | H1 | 63.3° | 60.0° |
| C3 | N2 | C2 | H2 | 55.7° | 60.0° |
| N2 | C3 | C4 | H3 | 9.4° | 0.0° |
| C9 | C10 | C11 | C6 | 0.7° | 0.6° |
| C9 | C10 | C11 | H5 | 180.0° | 179.5° |
| C10 | C9 | C8 | H14 | 179.1° | 180.0° |
| C9 | C10 | C11 | H15 | 179.4° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 172.3° | 180.0° |
| C3 | C4 | C5 | H4 | 7.7° | 0.0° |
| C4 | C3 | N2 | H12 | 11.4° | 0.1° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C11 | 177.1° | 180.0° |
| C5 | C4 | C3 | O2 | 10.1° | 0.0° |
| C14 | C13 | H6 | H7 | 118.6° | 120.3° |
| C13 | C14 | N3 | H16 | 147.9° | 175.7° |
| O3 | C14 | C13 | H6 | 80.9° | 72.9° |
| O3 | C14 | C13 | H7 | 38.2° | 47.3° |
| O3 | C14 | N3 | H16 | 32.1° | 4.3° |
| C5 | C6 | C11 | C10 | 180.0° | 179.8° |
| C6 | C5 | C4 | H3 | 7.7° | 0.0° |
| C5 | C6 | C7 | H13 | 0.4° | 0.1° |
| C5 | C6 | C11 | H15 | 0.1° | 0.1° |
| C6 | C11 | C10 | H15 | 180.0° | 179.7° |
| C11 | C6 | C5 | H4 | 2.9° | 0.0° |
| C6 | C11 | C10 | H5 | 179.3° | 180.0° |
| C11 | C6 | C7 | H13 | 179.3° | 179.8° |
| O2 | C3 | C4 | H3 | 169.9° | 180.0° |
| O2 | C3 | N2 | H12 | 169.2° | 180.0° |
| H1 | C2 | N2 | H12 | 116.6° | 120.0° |
| H2 | C2 | N2 | H12 | 124.3° | 120.0° |
| H3 | C4 | C5 | H4 | 172.3° | 180.0° |
| H5 | C10 | C11 | H15 | 0.7° | 0.3° |
| H8 | C15 | C16 | H10 | 79.0° | 73.3° |
| H8 | C15 | C16 | H11 | 40.4° | 47.3° |
| H8 | C15 | N3 | H16 | 59.0° | 37.8° |
| H9 | C15 | C16 | H10 | 40.8° | 46.1° |
| H9 | C15 | C16 | H11 | 160.1° | 166.7° |
| H9 | C15 | N3 | H16 | 60.8° | 81.6° |
| H13 | C7 | C8 | H14 | 0.1° | 0.1° |
