A1IL1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.48Å | 1.46Å | |
| N1 | O7 | doub | 1.22Å | 1.22Å | |
| N1 | O8 | doub | 1.22Å | 1.22Å | |
| C2 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.49Å | |
| C3 | F11 | sing | 1.40Å | 1.33Å | |
| C3 | F12 | sing | 1.40Å | 1.32Å | |
| C3 | F13 | sing | 1.40Å | 1.33Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N14 | sing | 1.40Å | 1.37Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N14 | C16 | sing | 1.47Å | 1.45Å | |
| N15 | C17 | sing | 1.47Å | 1.49Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å | |
| N15 | H24 | sing | 1.01Å | 1.00Å | |
| N15 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | O7 | 118.1° | 120.0° |
| C2 | N1 | O8 | 118.4° | 120.0° |
| N1 | C2 | C4 | 116.0° | 120.0° |
| N1 | C2 | C6 | 122.1° | 120.0° |
| O7 | N1 | O8 | 123.5° | 120.0° |
| C4 | C2 | C6 | 121.9° | 120.0° |
| C2 | C4 | C5 | 119.9° | 120.0° |
| C2 | C4 | H18 | 120.0° | 120.0° |
| C2 | C6 | C10 | 116.6° | 119.8° |
| C2 | C6 | N14 | 123.0° | 120.1° |
| C5 | C3 | F11 | 112.7° | 109.5° |
| C5 | C3 | F12 | 112.2° | 109.4° |
| C5 | C3 | F13 | 112.7° | 109.5° |
| C3 | C5 | C4 | 120.0° | 119.9° |
| C3 | C5 | C9 | 120.7° | 120.0° |
| F11 | C3 | F12 | 106.7° | 109.5° |
| F11 | C3 | F13 | 106.1° | 109.5° |
| F12 | C3 | F13 | 105.9° | 109.4° |
| C4 | C5 | C9 | 119.3° | 120.1° |
| C5 | C4 | H18 | 120.1° | 119.9° |
| C5 | C9 | C10 | 120.9° | 120.1° |
| C5 | C9 | H19 | 119.5° | 119.9° |
| C10 | C6 | N14 | 120.4° | 120.1° |
| C6 | C10 | C9 | 121.4° | 119.9° |
| C6 | C10 | H20 | 119.4° | 120.0° |
| C6 | N14 | C16 | 123.8° | 120.0° |
| C6 | N14 | H21 | 105.8° | 120.0° |
| C9 | C10 | H20 | 119.3° | 120.1° |
| C10 | C9 | H19 | 119.5° | 120.0° |
| N14 | C16 | C17 | 112.3° | 109.5° |
| N14 | C16 | H26 | 108.8° | 109.5° |
| N14 | C16 | H25 | 108.7° | 109.5° |
| C16 | N14 | H21 | 105.8° | 120.0° |
| N15 | C17 | C16 | 111.2° | 109.5° |
| N15 | C17 | H28 | 109.0° | 109.5° |
| N15 | C17 | H27 | 109.0° | 109.5° |
| C17 | N15 | H24 | 109.5° | 111.0° |
| C17 | N15 | H23 | 109.4° | 111.0° |
| C16 | C17 | H28 | 109.0° | 109.4° |
| C16 | C17 | H27 | 109.0° | 109.4° |
| C17 | C16 | H26 | 108.7° | 109.4° |
| C17 | C16 | H25 | 108.8° | 109.4° |
| H28 | C17 | H27 | 109.5° | 109.5° |
| H26 | C16 | H25 | 109.5° | 109.5° |
| H24 | N15 | H23 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | O7 | O8 | 179.3° | 179.8° |
| N1 | C2 | C4 | C6 | 179.8° | 180.0° |
| N1 | C2 | C4 | C5 | 179.9° | 180.0° |
| N1 | C2 | C6 | C10 | 179.9° | 179.5° |
| N1 | C2 | C6 | N14 | 0.3° | 0.3° |
| N1 | C2 | C4 | H18 | 0.0° | 0.3° |
| O7 | N1 | C2 | C4 | 18.8° | 37.4° |
| O7 | N1 | C2 | C6 | 161.4° | 142.6° |
| O8 | N1 | C2 | C4 | 160.5° | 142.8° |
| O8 | N1 | C2 | C6 | 19.3° | 37.2° |
| C2 | C4 | C5 | C3 | 179.8° | 179.7° |
| C2 | C4 | C5 | H18 | 180.0° | 179.7° |
| C2 | C4 | C5 | C9 | 0.3° | 0.3° |
| C4 | C2 | C6 | C10 | 0.1° | 0.5° |
| C4 | C2 | C6 | N14 | 180.0° | 179.7° |
| C6 | C2 | C4 | C5 | 0.3° | 0.0° |
| C2 | C6 | C10 | N14 | 179.9° | 179.2° |
| C2 | C6 | C10 | C9 | 0.0° | 0.8° |
| C2 | C6 | N14 | C16 | 164.5° | 174.9° |
| C6 | C2 | C4 | H18 | 179.7° | 179.7° |
| C2 | C6 | C10 | H20 | 180.0° | 179.3° |
| C2 | C6 | N14 | H21 | 73.5° | 5.1° |
| C5 | C3 | F11 | F12 | 123.5° | 120.0° |
| C5 | C3 | F11 | F13 | 123.8° | 120.1° |
| C5 | C3 | F12 | F13 | 123.4° | 120.0° |
| C3 | C5 | C4 | C9 | 179.5° | 180.0° |
| C3 | C5 | C9 | C10 | 179.7° | 180.0° |
| C3 | C5 | C4 | H18 | 0.2° | 0.0° |
| C3 | C5 | C9 | H19 | 0.3° | 0.1° |
| F11 | C3 | F12 | F13 | 112.8° | 120.0° |
| F11 | C3 | C5 | C4 | 123.7° | 90.0° |
| F11 | C3 | C5 | C9 | 56.8° | 90.0° |
| F12 | C3 | C5 | C4 | 115.9° | 150.0° |
| F12 | C3 | C5 | C9 | 63.6° | 30.0° |
| F13 | C3 | C5 | C4 | 3.6° | 30.0° |
| F13 | C3 | C5 | C9 | 176.9° | 150.0° |
| C4 | C5 | C9 | C10 | 0.2° | 0.0° |
| C4 | C5 | C9 | H19 | 179.8° | 179.9° |
| C5 | C9 | C10 | C6 | 0.0° | 0.5° |
| C5 | C9 | C10 | H19 | 180.0° | 179.9° |
| C9 | C5 | C4 | H18 | 179.7° | 180.0° |
| C5 | C9 | C10 | H20 | 180.0° | 179.5° |
| C6 | C10 | C9 | H20 | 180.0° | 179.9° |
| C10 | C6 | N14 | C16 | 15.6° | 5.9° |
| C6 | C10 | C9 | H19 | 180.0° | 179.5° |
| C10 | C6 | N14 | H21 | 106.3° | 174.1° |
| N14 | C6 | C10 | C9 | 179.8° | 180.0° |
| C6 | N14 | C16 | H21 | 121.9° | 180.0° |
| C6 | N14 | C16 | C17 | 91.2° | 180.0° |
| N14 | C6 | C10 | H20 | 0.2° | 0.1° |
| C6 | N14 | C16 | H26 | 148.3° | 60.0° |
| C6 | N14 | C16 | H25 | 29.2° | 60.0° |
| N14 | C16 | C17 | N15 | 53.2° | 180.0° |
| N14 | C16 | C17 | H26 | 120.4° | 120.0° |
| N14 | C16 | C17 | H25 | 120.4° | 120.0° |
| N14 | C16 | C17 | H28 | 67.1° | 60.0° |
| N14 | C16 | C17 | H27 | 173.4° | 60.0° |
| N14 | C16 | H26 | H25 | 118.7° | 120.1° |
| N15 | C17 | C16 | H28 | 120.3° | 120.0° |
| N15 | C17 | C16 | H27 | 120.2° | 120.0° |
| N15 | C17 | H28 | H27 | 119.2° | 120.1° |
| N15 | C17 | C16 | H26 | 67.3° | 60.0° |
| N15 | C17 | C16 | H25 | 173.6° | 60.0° |
| C17 | N15 | H24 | H23 | 120.0° | 123.9° |
| C16 | C17 | H28 | H27 | 119.2° | 119.9° |
| C17 | C16 | H26 | H25 | 118.7° | 120.0° |
| C17 | C16 | N14 | H21 | 30.7° | 0.0° |
| C16 | C17 | N15 | H24 | 180.0° | 180.0° |
| C16 | C17 | N15 | H23 | 60.0° | 56.1° |
| H20 | C10 | C9 | H19 | 0.0° | 0.4° |
| H28 | C17 | C16 | H26 | 172.5° | 60.0° |
| H28 | C17 | C16 | H25 | 53.3° | 180.0° |
| H28 | C17 | N15 | H24 | 59.7° | 60.0° |
| H28 | C17 | N15 | H23 | 60.3° | 176.1° |
| H27 | C17 | C16 | H26 | 53.0° | 180.0° |
| H27 | C17 | C16 | H25 | 66.2° | 60.0° |
| H27 | C17 | N15 | H24 | 59.8° | 60.0° |
| H27 | C17 | N15 | H23 | 179.8° | 63.9° |
| H26 | C16 | N14 | H21 | 89.7° | 120.0° |
| H25 | C16 | N14 | H21 | 151.1° | 120.0° |
