A1ILP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C15 | C11 | sing | 1.51Å | 1.49Å | |
| C11 | O12 | sing | 1.34Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.48Å | Aromatic |
| O12 | N13 | sing | 1.21Å | 1.34Å | Aromatic |
| F8 | C4 | sing | 1.35Å | 1.35Å | |
| N13 | C14 | doub | 1.30Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C6 | sing | 1.48Å | 1.49Å | |
| C10 | C14 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| O24 | C23 | doub | 1.21Å | 1.26Å | |
| C2 | C1 | sing | 1.48Å | 1.52Å | |
| N22 | C21 | sing | 1.47Å | 1.49Å | |
| C23 | C21 | sing | 1.51Å | 1.51Å | |
| C23 | O25 | sing | 1.34Å | 1.29Å | |
| C1 | N19 | sing | 1.35Å | 1.34Å | |
| C1 | O18 | doub | 1.22Å | 1.23Å | |
| N19 | C20 | sing | 1.47Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.56Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| N22 | HN23 | sing | 1.01Å | 1.00Å | |
| N22 | HN22 | sing | 1.01Å | 1.00Å | |
| O25 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C11 | 108.2° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H161 | 109.4° | 109.4° |
| C15 | C16 | H162 | 109.4° | 109.5° |
| C16 | C15 | H151 | 109.8° | 109.5° |
| C16 | C15 | H15 | 109.8° | 109.5° |
| C15 | C11 | O12 | 128.8° | 126.9° |
| C15 | C11 | C10 | 125.9° | 126.9° |
| C11 | C15 | H151 | 109.8° | 109.5° |
| C11 | C15 | H15 | 109.8° | 109.5° |
| O12 | C11 | C10 | 105.2° | 106.3° |
| C11 | O12 | N13 | 111.5° | 111.8° |
| C11 | C10 | C6 | 124.5° | 128.2° |
| C11 | C10 | C14 | 105.1° | 103.7° |
| O12 | N13 | C14 | 108.8° | 112.0° |
| F8 | C4 | C5 | 122.1° | 119.9° |
| F8 | C4 | C3 | 117.9° | 119.9° |
| N13 | C14 | C10 | 109.2° | 106.3° |
| N13 | C14 | H14 | 125.4° | 126.9° |
| C4 | C5 | C6 | 119.6° | 120.2° |
| C5 | C4 | C3 | 119.8° | 120.2° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C5 | C6 | C10 | 124.6° | 120.0° |
| C5 | C6 | C7 | 119.4° | 119.9° |
| C6 | C5 | H5 | 120.2° | 119.9° |
| C6 | C10 | C14 | 129.8° | 128.2° |
| C10 | C6 | C7 | 115.3° | 120.1° |
| C10 | C14 | H14 | 125.4° | 126.9° |
| C4 | C3 | C2 | 120.5° | 120.1° |
| C4 | C3 | H3 | 119.7° | 119.9° |
| C6 | C7 | C2 | 121.5° | 119.8° |
| C6 | C7 | H7 | 119.2° | 120.1° |
| C3 | C2 | C7 | 118.9° | 119.8° |
| C3 | C2 | C1 | 122.6° | 120.1° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C7 | C2 | C1 | 118.5° | 120.1° |
| C2 | C7 | H7 | 119.3° | 120.1° |
| O24 | C23 | C21 | 119.4° | 120.0° |
| O24 | C23 | O25 | 120.4° | 120.0° |
| C2 | C1 | N19 | 120.1° | 120.0° |
| C2 | C1 | O18 | 119.3° | 120.0° |
| N22 | C21 | C23 | 110.3° | 109.4° |
| N22 | C21 | C20 | 110.3° | 109.5° |
| N22 | C21 | H21 | 107.6° | 109.5° |
| C21 | N22 | HN23 | 109.5° | 111.0° |
| C21 | N22 | HN22 | 109.5° | 111.0° |
| C21 | C23 | O25 | 120.2° | 120.0° |
| C23 | C21 | C20 | 114.1° | 109.5° |
| C23 | C21 | H21 | 107.4° | 109.5° |
| C23 | O25 | H1 | 109.5° | 117.0° |
| N19 | C1 | O18 | 120.6° | 120.0° |
| C1 | N19 | C20 | 123.7° | 120.0° |
| C1 | N19 | HN19 | 118.1° | 120.0° |
| N19 | C20 | C21 | 113.1° | 109.5° |
| N19 | C20 | H20 | 108.5° | 109.5° |
| N19 | C20 | H201 | 108.6° | 109.5° |
| C20 | N19 | HN19 | 118.1° | 120.0° |
| C21 | C20 | H20 | 108.6° | 109.5° |
| C21 | C20 | H201 | 108.6° | 109.5° |
| C20 | C21 | H21 | 106.8° | 109.5° |
| H20 | C20 | H201 | 109.5° | 109.5° |
| H16 | C16 | H161 | 109.5° | 109.5° |
| H16 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H151 | C15 | H15 | 109.4° | 109.5° |
| HN23 | N22 | HN22 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C11 | H151 | 119.8° | 120.0° |
| C16 | C15 | C11 | H15 | 119.8° | 120.0° |
| C16 | C15 | C11 | O12 | 20.2° | 85.3° |
| C16 | C15 | C11 | C10 | 161.2° | 95.0° |
| C15 | C16 | H16 | H161 | 120.0° | 120.0° |
| C15 | C16 | H16 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H162 | 120.0° | 120.0° |
| C16 | C15 | H151 | H15 | 120.5° | 120.0° |
| C15 | C11 | O12 | C10 | 178.8° | 179.8° |
| C15 | C11 | O12 | N13 | 179.7° | 179.7° |
| C15 | C11 | C10 | C6 | 6.8° | 0.2° |
| C15 | C11 | C10 | C14 | 179.0° | 179.7° |
| C11 | C15 | C16 | H16 | 180.0° | 59.8° |
| C11 | C15 | C16 | H161 | 60.0° | 60.2° |
| C11 | C15 | C16 | H162 | 60.0° | 179.8° |
| C11 | C15 | H151 | H15 | 120.6° | 120.0° |
| C11 | O12 | N13 | C14 | 0.8° | 0.1° |
| O12 | C11 | C10 | C6 | 174.3° | 180.0° |
| O12 | C11 | C10 | C14 | 2.1° | 0.0° |
| O12 | C11 | C15 | H151 | 99.6° | 34.7° |
| O12 | C11 | C15 | H15 | 140.0° | 154.7° |
| C10 | C11 | O12 | N13 | 0.8° | 0.1° |
| C11 | C10 | C14 | N13 | 2.7° | 0.0° |
| C11 | C10 | C6 | C5 | 42.7° | 124.4° |
| C11 | C10 | C6 | C14 | 170.2° | 180.0° |
| C11 | C10 | C6 | C7 | 128.5° | 55.8° |
| C11 | C10 | C14 | H14 | 177.3° | 180.0° |
| C10 | C11 | C15 | H151 | 79.0° | 145.0° |
| C10 | C11 | C15 | H15 | 41.4° | 25.0° |
| O12 | N13 | C14 | C10 | 2.3° | 0.0° |
| O12 | N13 | C14 | H14 | 177.7° | 180.0° |
| F8 | C4 | C5 | C3 | 175.8° | 180.0° |
| F8 | C4 | C5 | C6 | 179.9° | 180.0° |
| F8 | C4 | C3 | C2 | 177.7° | 180.0° |
| F8 | C4 | C3 | H3 | 2.3° | 0.0° |
| F8 | C4 | C5 | H5 | 0.1° | 0.0° |
| N13 | C14 | C10 | C6 | 174.3° | 180.0° |
| N13 | C14 | C10 | H14 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C10 | 176.5° | 180.0° |
| C4 | C5 | C6 | C7 | 5.7° | 0.3° |
| C5 | C4 | C3 | C2 | 1.7° | 0.0° |
| C5 | C4 | C3 | H3 | 178.2° | 180.0° |
| C5 | C6 | C10 | C7 | 171.2° | 179.8° |
| C5 | C6 | C10 | C14 | 147.2° | 55.6° |
| C6 | C5 | C4 | C3 | 4.3° | 0.0° |
| C5 | C6 | C7 | C2 | 4.5° | 0.5° |
| C5 | C6 | C7 | H7 | 175.5° | 180.0° |
| C10 | C6 | C7 | C2 | 176.1° | 179.7° |
| C10 | C6 | C5 | H5 | 3.5° | 0.0° |
| C10 | C6 | C7 | H7 | 3.9° | 0.2° |
| C6 | C10 | C14 | H14 | 5.7° | 0.0° |
| C14 | C10 | C6 | C7 | 41.7° | 124.2° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.5° | 0.3° |
| C4 | C3 | C2 | C1 | 179.5° | 180.0° |
| C3 | C4 | C5 | H5 | 175.7° | 180.0° |
| C6 | C7 | C2 | C3 | 1.9° | 0.5° |
| C6 | C7 | C2 | H7 | 180.0° | 179.5° |
| C6 | C7 | C2 | C1 | 178.1° | 179.8° |
| C7 | C6 | C5 | H5 | 174.3° | 179.8° |
| C3 | C2 | C7 | C1 | 180.0° | 179.7° |
| C3 | C2 | C1 | N19 | 5.1° | 0.0° |
| C3 | C2 | C1 | O18 | 176.1° | 179.8° |
| C3 | C2 | C7 | H7 | 178.1° | 180.0° |
| C7 | C2 | C1 | N19 | 174.9° | 179.7° |
| C7 | C2 | C1 | O18 | 4.0° | 0.0° |
| C7 | C2 | C3 | H3 | 179.5° | 179.7° |
| O24 | C23 | C21 | N22 | 4.8° | 20.0° |
| O24 | C23 | C21 | O25 | 177.2° | 180.0° |
| O24 | C23 | C21 | C20 | 129.5° | 100.0° |
| O24 | C23 | C21 | H21 | 112.3° | 140.0° |
| O24 | C23 | O25 | H1 | 0.0° | 0.1° |
| C2 | C1 | N19 | O18 | 178.8° | 179.8° |
| C2 | C1 | N19 | C20 | 178.1° | 179.8° |
| C1 | C2 | C3 | H3 | 0.5° | 0.0° |
| C1 | C2 | C7 | H7 | 1.9° | 0.3° |
| C2 | C1 | N19 | HN19 | 1.9° | 0.2° |
| N22 | C21 | C23 | C20 | 124.8° | 120.0° |
| N22 | C21 | C23 | H21 | 117.0° | 120.0° |
| N22 | C21 | C23 | O25 | 178.0° | 160.0° |
| N22 | C21 | C20 | N19 | 45.7° | 55.0° |
| N22 | C21 | C20 | H21 | 116.7° | 120.0° |
| N22 | C21 | C20 | H20 | 166.3° | 65.0° |
| N22 | C21 | C20 | H201 | 74.8° | 175.0° |
| C21 | N22 | HN23 | HN22 | 120.0° | 123.9° |
| C23 | C21 | C20 | N19 | 79.1° | 175.0° |
| C23 | C21 | C20 | H21 | 118.5° | 120.0° |
| C23 | C21 | C20 | H20 | 41.5° | 55.0° |
| C23 | C21 | C20 | H201 | 160.4° | 65.0° |
| C23 | C21 | N22 | HN23 | 180.0° | 60.0° |
| C23 | C21 | N22 | HN22 | 60.0° | 63.9° |
| C21 | C23 | O25 | H1 | 177.2° | 180.0° |
| O25 | C23 | C21 | C20 | 53.3° | 80.0° |
| O25 | C23 | C21 | H21 | 64.9° | 40.0° |
| C1 | N19 | C20 | HN19 | 180.0° | 180.0° |
| C1 | N19 | C20 | C21 | 92.3° | 180.0° |
| C1 | N19 | C20 | H20 | 28.3° | 60.0° |
| C1 | N19 | C20 | H201 | 147.2° | 60.0° |
| O18 | C1 | N19 | C20 | 0.8° | 0.0° |
| O18 | C1 | N19 | HN19 | 179.2° | 180.0° |
| N19 | C20 | C21 | H20 | 120.5° | 120.0° |
| N19 | C20 | C21 | H201 | 120.6° | 120.0° |
| N19 | C20 | H20 | H201 | 118.3° | 120.0° |
| N19 | C20 | C21 | H21 | 162.4° | 65.0° |
| C21 | C20 | H20 | H201 | 118.4° | 120.0° |
| C21 | C20 | N19 | HN19 | 87.7° | 0.0° |
| C20 | C21 | N22 | HN23 | 53.1° | 60.0° |
| C20 | C21 | N22 | HN22 | 66.9° | 176.1° |
| H20 | C20 | N19 | HN19 | 151.7° | 120.0° |
| H20 | C20 | C21 | H21 | 77.0° | 175.0° |
| H201 | C20 | N19 | HN19 | 32.8° | 120.0° |
| H201 | C20 | C21 | H21 | 41.9° | 55.0° |
| H16 | C16 | H161 | H162 | 120.0° | 120.0° |
| H16 | C16 | C15 | H151 | 60.2° | 179.8° |
| H16 | C16 | C15 | H15 | 60.1° | 60.1° |
| H161 | C16 | C15 | H151 | 59.8° | 59.8° |
| H161 | C16 | C15 | H15 | 179.8° | 179.8° |
| H162 | C16 | C15 | H151 | 179.8° | 60.2° |
| H162 | C16 | C15 | H15 | 59.8° | 59.9° |
| H21 | C21 | N22 | HN23 | 63.1° | 180.0° |
| H21 | C21 | N22 | HN22 | 176.9° | 56.0° |
