A1ILO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | O11 | sing | 1.34Å | 1.35Å | Aromatic |
| C12 | C8 | doub | 1.37Å | 1.48Å | Aromatic |
| O11 | N10 | sing | 1.21Å | 1.35Å | Aromatic |
| F16 | C6 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C4 | sing | 1.48Å | 1.46Å | |
| C8 | C9 | sing | 1.42Å | 1.50Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| N10 | C9 | doub | 1.30Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.50Å | |
| C7 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| O23 | C22 | doub | 1.21Å | 1.26Å | |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| N21 | C20 | sing | 1.47Å | 1.48Å | |
| C22 | C20 | sing | 1.51Å | 1.50Å | |
| C22 | O24 | sing | 1.34Å | 1.24Å | |
| C1 | N18 | sing | 1.35Å | 1.34Å | |
| C1 | O17 | doub | 1.22Å | 1.25Å | |
| N18 | C19 | sing | 1.46Å | 1.44Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| N21 | HN22 | sing | 1.01Å | 1.00Å | |
| N21 | HN23 | sing | 1.01Å | 1.00Å | |
| O24 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C12 | 110.9° | 109.5° |
| C15 | C14 | H141 | 109.1° | 109.5° |
| C15 | C14 | H14 | 109.1° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.5° | 109.5° |
| C14 | C12 | O11 | 128.3° | 126.9° |
| C14 | C12 | C8 | 128.7° | 126.9° |
| C12 | C14 | H141 | 109.1° | 109.4° |
| C12 | C14 | H14 | 109.1° | 109.5° |
| O11 | C12 | C8 | 103.1° | 106.2° |
| C12 | O11 | N10 | 115.8° | 111.8° |
| C12 | C8 | C4 | 124.2° | 128.2° |
| C12 | C8 | C9 | 105.4° | 103.7° |
| O11 | N10 | C9 | 108.6° | 112.0° |
| F16 | C6 | C5 | 117.0° | 119.9° |
| F16 | C6 | C7 | 121.7° | 119.9° |
| C6 | C5 | C4 | 119.9° | 120.2° |
| C5 | C6 | C7 | 121.2° | 120.2° |
| C6 | C5 | H5 | 120.1° | 119.9° |
| C5 | C4 | C8 | 120.5° | 120.0° |
| C5 | C4 | C3 | 119.9° | 119.9° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C4 | C8 | C9 | 130.2° | 128.2° |
| C8 | C4 | C3 | 119.3° | 120.0° |
| C8 | C9 | N10 | 107.1° | 106.3° |
| C8 | C9 | C13 | 127.9° | 126.8° |
| C6 | C7 | C2 | 118.3° | 120.1° |
| C6 | C7 | H7 | 120.8° | 120.0° |
| N10 | C9 | C13 | 125.0° | 126.9° |
| C4 | C3 | C2 | 120.4° | 119.8° |
| C4 | C3 | H3 | 119.8° | 120.1° |
| C9 | C13 | H132 | 109.5° | 109.5° |
| C9 | C13 | H13 | 109.4° | 109.5° |
| C9 | C13 | H131 | 109.5° | 109.5° |
| C7 | C2 | C3 | 120.2° | 119.8° |
| C7 | C2 | C1 | 122.5° | 120.1° |
| C2 | C7 | H7 | 120.9° | 119.9° |
| O23 | C22 | C20 | 119.8° | 120.0° |
| O23 | C22 | O24 | 119.9° | 120.0° |
| C3 | C2 | C1 | 117.3° | 120.1° |
| C2 | C3 | H3 | 119.8° | 120.1° |
| C2 | C1 | N18 | 119.7° | 120.0° |
| C2 | C1 | O17 | 116.8° | 120.0° |
| N21 | C20 | C22 | 107.4° | 109.5° |
| N21 | C20 | C19 | 111.3° | 109.4° |
| N21 | C20 | H20 | 107.8° | 109.5° |
| C20 | N21 | HN22 | 109.5° | 110.9° |
| C20 | N21 | HN23 | 109.5° | 111.0° |
| C20 | C22 | O24 | 120.1° | 120.0° |
| C22 | C20 | C19 | 115.1° | 109.5° |
| C22 | C20 | H20 | 107.6° | 109.5° |
| C22 | O24 | H1 | 109.5° | 117.0° |
| N18 | C1 | O17 | 123.5° | 120.0° |
| C1 | N18 | C19 | 125.3° | 120.0° |
| C1 | N18 | HN18 | 117.3° | 119.9° |
| N18 | C19 | C20 | 118.8° | 109.5° |
| C19 | N18 | HN18 | 117.3° | 120.0° |
| N18 | C19 | H19 | 107.1° | 109.5° |
| N18 | C19 | H191 | 107.1° | 109.4° |
| C20 | C19 | H19 | 107.1° | 109.5° |
| C20 | C19 | H191 | 107.1° | 109.5° |
| C19 | C20 | H20 | 107.3° | 109.5° |
| H132 | C13 | H13 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H13 | C13 | H131 | 109.5° | 109.4° |
| H141 | C14 | H14 | 109.5° | 109.5° |
| H15 | C15 | H151 | 109.5° | 109.4° |
| H15 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H19 | C19 | H191 | 109.5° | 109.5° |
| HN22 | N21 | HN23 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C12 | H141 | 120.2° | 120.0° |
| C15 | C14 | C12 | H14 | 120.2° | 120.0° |
| C15 | C14 | C12 | O11 | 24.4° | 90.0° |
| C15 | C14 | C12 | C8 | 154.5° | 89.5° |
| C15 | C14 | H141 | H14 | 119.4° | 120.0° |
| C14 | C15 | H15 | H151 | 120.0° | 120.0° |
| C14 | C15 | H15 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C12 | O11 | C8 | 179.1° | 179.6° |
| C14 | C12 | O11 | N10 | 179.1° | 180.0° |
| C14 | C12 | C8 | C4 | 3.9° | 0.3° |
| C14 | C12 | C8 | C9 | 179.9° | 180.0° |
| C12 | C14 | H141 | H14 | 119.4° | 120.0° |
| C12 | C14 | C15 | H15 | 180.0° | 60.0° |
| C12 | C14 | C15 | H151 | 60.0° | 180.0° |
| C12 | C14 | C15 | H152 | 60.0° | 60.0° |
| O11 | C12 | C8 | C4 | 177.0° | 179.9° |
| O11 | C12 | C8 | C9 | 1.0° | 0.4° |
| C12 | O11 | N10 | C9 | 1.1° | 0.2° |
| O11 | C12 | C14 | H141 | 144.5° | 30.0° |
| O11 | C12 | C14 | H14 | 95.9° | 149.9° |
| C8 | C12 | O11 | N10 | 0.0° | 0.4° |
| C12 | C8 | C4 | C5 | 63.9° | 64.7° |
| C12 | C8 | C4 | C9 | 174.9° | 179.7° |
| C12 | C8 | C9 | N10 | 1.7° | 0.3° |
| C12 | C8 | C4 | C3 | 110.4° | 115.3° |
| C12 | C8 | C9 | C13 | 178.7° | 179.8° |
| C8 | C12 | C14 | H141 | 34.3° | 150.5° |
| C8 | C12 | C14 | H14 | 85.3° | 30.5° |
| O11 | N10 | C9 | C8 | 1.7° | 0.0° |
| O11 | N10 | C9 | C13 | 178.7° | 180.0° |
| F16 | C6 | C5 | C7 | 179.2° | 179.7° |
| F16 | C6 | C5 | C4 | 179.0° | 180.0° |
| F16 | C6 | C7 | C2 | 179.8° | 179.7° |
| F16 | C6 | C5 | H5 | 1.1° | 0.3° |
| F16 | C6 | C7 | H7 | 0.2° | 0.3° |
| C6 | C5 | C4 | H5 | 180.0° | 179.6° |
| C6 | C5 | C4 | C8 | 176.9° | 180.0° |
| C6 | C5 | C4 | C3 | 2.7° | 0.1° |
| C5 | C6 | C7 | C2 | 0.6° | 0.6° |
| C5 | C6 | C7 | H7 | 179.4° | 179.9° |
| C5 | C4 | C8 | C3 | 174.3° | 180.0° |
| C5 | C4 | C8 | C9 | 121.3° | 115.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C5 | C4 | C3 | C2 | 4.2° | 0.0° |
| C5 | C4 | C3 | H3 | 175.8° | 180.0° |
| C4 | C8 | C9 | N10 | 177.3° | 180.0° |
| C4 | C8 | C9 | C13 | 3.2° | 0.0° |
| C8 | C4 | C3 | C2 | 178.6° | 180.0° |
| C8 | C4 | C3 | H3 | 1.4° | 0.0° |
| C8 | C4 | C5 | H5 | 3.1° | 0.3° |
| C8 | C9 | N10 | C13 | 179.6° | 180.0° |
| C9 | C8 | C4 | C3 | 64.4° | 65.0° |
| C8 | C9 | C13 | H132 | 179.4° | 90.1° |
| C8 | C9 | C13 | H13 | 59.5° | 150.0° |
| C8 | C9 | C13 | H131 | 60.5° | 30.0° |
| C6 | C7 | C2 | H7 | 180.0° | 179.5° |
| C6 | C7 | C2 | C3 | 0.9° | 0.5° |
| C6 | C7 | C2 | C1 | 179.8° | 179.7° |
| C7 | C6 | C5 | H5 | 179.7° | 180.0° |
| N10 | C9 | C13 | H132 | 0.0° | 90.0° |
| N10 | C9 | C13 | H13 | 120.0° | 30.0° |
| N10 | C9 | C13 | H131 | 120.0° | 149.9° |
| C4 | C3 | C2 | C7 | 3.4° | 0.3° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 177.4° | 180.0° |
| C3 | C4 | C5 | H5 | 177.3° | 179.7° |
| C9 | C13 | H132 | H13 | 120.0° | 120.0° |
| C9 | C13 | H132 | H131 | 120.0° | 120.1° |
| C9 | C13 | H13 | H131 | 120.0° | 120.0° |
| C7 | C2 | C3 | C1 | 179.3° | 179.7° |
| C7 | C2 | C1 | N18 | 3.5° | 0.2° |
| C7 | C2 | C1 | O17 | 177.3° | 180.0° |
| C7 | C2 | C3 | H3 | 176.6° | 179.7° |
| O23 | C22 | C20 | N21 | 3.8° | 20.0° |
| O23 | C22 | C20 | O24 | 174.3° | 180.0° |
| O23 | C22 | C20 | C19 | 128.5° | 100.0° |
| O23 | C22 | C20 | H20 | 112.0° | 140.0° |
| O23 | C22 | O24 | H1 | 0.0° | 0.0° |
| C3 | C2 | C1 | N18 | 175.7° | 180.0° |
| C3 | C2 | C1 | O17 | 3.5° | 0.2° |
| C3 | C2 | C7 | H7 | 179.1° | 180.0° |
| C2 | C1 | N18 | O17 | 179.2° | 179.8° |
| C2 | C1 | N18 | C19 | 174.6° | 179.7° |
| C1 | C2 | C3 | H3 | 2.7° | 0.0° |
| C1 | C2 | C7 | H7 | 0.2° | 0.3° |
| C2 | C1 | N18 | HN18 | 5.4° | 0.2° |
| N21 | C20 | C22 | C19 | 124.6° | 120.0° |
| N21 | C20 | C22 | H20 | 115.8° | 120.0° |
| N21 | C20 | C22 | O24 | 178.1° | 160.0° |
| N21 | C20 | C19 | N18 | 46.6° | 55.0° |
| N21 | C20 | C19 | H20 | 117.8° | 120.0° |
| N21 | C20 | C19 | H19 | 167.9° | 65.0° |
| N21 | C20 | C19 | H191 | 74.7° | 174.9° |
| C20 | N21 | HN22 | HN23 | 120.0° | 123.9° |
| C22 | C20 | C19 | N18 | 75.9° | 175.0° |
| C22 | C20 | C19 | H20 | 119.7° | 120.0° |
| C22 | C20 | C19 | H19 | 45.4° | 55.0° |
| C22 | C20 | C19 | H191 | 162.7° | 65.0° |
| C22 | C20 | N21 | HN22 | 180.0° | 60.0° |
| C22 | C20 | N21 | HN23 | 60.0° | 63.9° |
| C20 | C22 | O24 | H1 | 174.3° | 180.0° |
| O24 | C22 | C20 | C19 | 57.2° | 80.0° |
| O24 | C22 | C20 | H20 | 62.3° | 40.0° |
| C1 | N18 | C19 | HN18 | 180.0° | 179.9° |
| C1 | N18 | C19 | C20 | 93.7° | 179.9° |
| C1 | N18 | C19 | H19 | 27.6° | 60.0° |
| C1 | N18 | C19 | H191 | 145.0° | 59.9° |
| O17 | C1 | N18 | C19 | 4.5° | 0.0° |
| O17 | C1 | N18 | HN18 | 175.4° | 180.0° |
| N18 | C19 | C20 | H19 | 121.3° | 120.0° |
| N18 | C19 | C20 | H191 | 121.3° | 120.0° |
| N18 | C19 | H19 | H191 | 115.8° | 119.9° |
| N18 | C19 | C20 | H20 | 164.4° | 65.0° |
| C20 | C19 | N18 | HN18 | 86.3° | 0.0° |
| C20 | C19 | H19 | H191 | 115.8° | 120.0° |
| C19 | C20 | N21 | HN22 | 53.1° | 60.0° |
| C19 | C20 | N21 | HN23 | 66.9° | 176.1° |
| H132 | C13 | H13 | H131 | 120.0° | 120.0° |
| H141 | C14 | C15 | H15 | 59.8° | 59.9° |
| H141 | C14 | C15 | H151 | 60.2° | 60.0° |
| H141 | C14 | C15 | H152 | 179.8° | 180.0° |
| H14 | C14 | C15 | H15 | 59.8° | 179.9° |
| H14 | C14 | C15 | H151 | 179.8° | 60.0° |
| H14 | C14 | C15 | H152 | 60.2° | 60.0° |
| H15 | C15 | H151 | H152 | 120.0° | 120.0° |
| HN18 | N18 | C19 | H19 | 152.4° | 120.1° |
| HN18 | N18 | C19 | H191 | 35.0° | 120.0° |
| H19 | C19 | C20 | H20 | 74.3° | 175.0° |
| H191 | C19 | C20 | H20 | 43.1° | 55.0° |
| H20 | C20 | N21 | HN22 | 64.4° | 180.0° |
| H20 | C20 | N21 | HN23 | 175.6° | 56.2° |
