A1IL4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | doub | 1.22Å | 1.25Å | |
| C19 | O21 | sing | 1.35Å | 1.24Å | |
| C19 | C16 | sing | 1.47Å | 1.50Å | |
| N18 | C17 | trip | 1.13Å | 1.14Å | |
| C17 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | C15 | doub | 1.39Å | 1.36Å | |
| C15 | C13 | sing | 1.40Å | 1.43Å | |
| C13 | C12 | doub | 1.39Å | 1.35Å | Aromatic |
| C13 | O14 | sing | 1.35Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| O3 | N1 | sing | 1.22Å | 1.22Å | |
| O14 | C10 | sing | 1.34Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.47Å | |
| N1 | O2 | doub | 1.22Å | 1.22Å | |
| N1 | C4 | sing | 1.48Å | 1.46Å | |
| C9 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| O21 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | O21 | 125.4° | 120.0° |
| O20 | C19 | C16 | 117.3° | 120.0° |
| O21 | C19 | C16 | 117.3° | 120.0° |
| C19 | O21 | H8 | 109.5° | 117.0° |
| C19 | C16 | C17 | 116.1° | 120.0° |
| C19 | C16 | C15 | 119.9° | 120.0° |
| N18 | C17 | C16 | 177.3° | 179.9° |
| C17 | C16 | C15 | 123.9° | 120.0° |
| C16 | C15 | C13 | 128.8° | 120.0° |
| C16 | C15 | H5 | 115.6° | 120.0° |
| C15 | C13 | C12 | 131.4° | 125.9° |
| C15 | C13 | O14 | 118.9° | 125.9° |
| C13 | C15 | H5 | 115.6° | 120.0° |
| C12 | C13 | O14 | 109.6° | 108.2° |
| C13 | C12 | C11 | 107.2° | 106.8° |
| C13 | C12 | H7 | 126.4° | 126.6° |
| C13 | O14 | C10 | 106.3° | 109.4° |
| C12 | C11 | C10 | 107.2° | 107.1° |
| C12 | C11 | H6 | 126.4° | 126.4° |
| C11 | C12 | H7 | 126.4° | 126.7° |
| O3 | N1 | O2 | 123.6° | 120.1° |
| O3 | N1 | C4 | 118.4° | 119.9° |
| O14 | C10 | C11 | 109.7° | 108.6° |
| O14 | C10 | C9 | 115.7° | 125.7° |
| C11 | C10 | C9 | 134.6° | 125.7° |
| C10 | C11 | H6 | 126.4° | 126.5° |
| C10 | C9 | C4 | 125.3° | 120.2° |
| C10 | C9 | C8 | 117.8° | 120.1° |
| O2 | N1 | C4 | 118.0° | 120.0° |
| N1 | C4 | C9 | 120.6° | 120.1° |
| N1 | C4 | C5 | 116.6° | 120.1° |
| C4 | C9 | C8 | 116.9° | 119.7° |
| C9 | C4 | C5 | 122.7° | 119.8° |
| C9 | C8 | C7 | 121.1° | 119.8° |
| C9 | C8 | H4 | 119.4° | 120.1° |
| C4 | C5 | C6 | 118.9° | 120.1° |
| C4 | C5 | H1 | 120.6° | 119.9° |
| C8 | C7 | C6 | 120.4° | 120.2° |
| C8 | C7 | H3 | 119.8° | 119.9° |
| C7 | C8 | H4 | 119.5° | 120.1° |
| C5 | C6 | C7 | 120.1° | 120.3° |
| C6 | C5 | H1 | 120.6° | 119.9° |
| C5 | C6 | H2 | 119.9° | 119.8° |
| C7 | C6 | H2 | 120.0° | 119.9° |
| C6 | C7 | H3 | 119.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | O21 | C16 | 178.5° | 180.0° |
| O20 | C19 | C16 | C17 | 26.3° | 180.0° |
| O20 | C19 | C16 | C15 | 154.0° | 0.0° |
| O20 | C19 | O21 | H8 | 0.0° | 0.0° |
| O21 | C19 | C16 | C17 | 152.3° | 0.0° |
| O21 | C19 | C16 | C15 | 27.4° | 180.0° |
| C19 | C16 | C17 | N18 | 179.6° | 110.6° |
| C19 | C16 | C17 | C15 | 179.7° | 180.0° |
| C19 | C16 | C15 | C13 | 165.9° | 180.0° |
| C19 | C16 | C15 | H5 | 14.1° | 0.1° |
| C16 | C19 | O21 | H8 | 178.5° | 180.0° |
| N18 | C17 | C16 | C15 | 0.7° | 69.4° |
| C17 | C16 | C15 | C13 | 14.5° | 0.0° |
| C17 | C16 | C15 | H5 | 165.5° | 179.9° |
| C16 | C15 | C13 | H5 | 180.0° | 179.9° |
| C16 | C15 | C13 | C12 | 6.0° | 180.0° |
| C16 | C15 | C13 | O14 | 171.2° | 0.2° |
| C15 | C13 | C12 | O14 | 177.4° | 179.9° |
| C15 | C13 | C12 | C11 | 177.4° | 180.0° |
| C15 | C13 | O14 | C10 | 177.7° | 179.8° |
| C15 | C13 | C12 | H7 | 2.6° | 0.1° |
| C13 | C12 | C11 | H7 | 180.0° | 179.8° |
| C12 | C13 | O14 | C10 | 0.0° | 0.4° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | C15 | H5 | 174.0° | 0.1° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| O14 | C13 | C12 | C11 | 0.0° | 0.2° |
| C13 | O14 | C10 | C11 | 0.0° | 0.4° |
| C13 | O14 | C10 | C9 | 179.5° | 179.8° |
| O14 | C13 | C15 | H5 | 8.8° | 179.7° |
| O14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | O14 | 0.0° | 0.3° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 179.4° | 180.0° |
| O3 | N1 | O2 | C4 | 178.6° | 179.7° |
| O3 | N1 | C4 | C9 | 86.0° | 0.5° |
| O3 | N1 | C4 | C5 | 94.9° | 179.7° |
| O14 | C10 | C11 | C9 | 179.3° | 179.8° |
| O14 | C10 | C9 | C4 | 12.0° | 50.3° |
| O14 | C10 | C9 | C8 | 169.4° | 130.0° |
| O14 | C10 | C11 | H6 | 180.0° | 179.8° |
| C11 | C10 | C9 | C4 | 168.7° | 130.0° |
| C11 | C10 | C9 | C8 | 9.9° | 49.7° |
| C10 | C11 | C12 | H7 | 180.0° | 179.8° |
| C10 | C9 | C4 | N1 | 2.6° | 0.0° |
| C10 | C9 | C4 | C8 | 178.6° | 179.7° |
| C10 | C9 | C4 | C5 | 178.5° | 179.8° |
| C10 | C9 | C8 | C7 | 178.6° | 179.7° |
| C10 | C9 | C8 | H4 | 1.4° | 0.0° |
| C9 | C10 | C11 | H6 | 0.6° | 0.0° |
| O2 | N1 | C4 | C9 | 95.2° | 179.7° |
| O2 | N1 | C4 | C5 | 83.8° | 0.0° |
| N1 | C4 | C9 | C5 | 179.0° | 179.8° |
| N1 | C4 | C9 | C8 | 178.8° | 179.7° |
| N1 | C4 | C5 | C6 | 178.9° | 180.0° |
| N1 | C4 | C5 | H1 | 1.1° | 0.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.5° |
| C9 | C4 | C5 | C6 | 0.1° | 0.3° |
| C9 | C4 | C5 | H1 | 179.8° | 179.8° |
| C4 | C9 | C8 | H4 | 179.9° | 179.7° |
| C8 | C9 | C4 | C5 | 0.2° | 0.5° |
| C9 | C8 | C7 | H4 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 0.0° | 0.3° |
| C9 | C8 | C7 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H2 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 179.9° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| H1 | C5 | C6 | H2 | 0.1° | 0.0° |
| H2 | C6 | C7 | H3 | 0.0° | 0.0° |
| H3 | C7 | C8 | H4 | 0.0° | 0.0° |
| H6 | C11 | C12 | H7 | 0.0° | 0.1° |
