A1IL4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | doub | 1.22Å | 0.00Å | |
| C19 | O21 | sing | 1.35Å | 0.00Å | |
| C19 | C16 | sing | 1.47Å | 0.00Å | |
| N18 | C17 | trip | 1.13Å | 0.00Å | |
| C17 | C16 | sing | 1.43Å | 0.00Å | |
| C16 | C15 | doub | 1.39Å | 0.00Å | |
| C15 | C13 | sing | 1.40Å | 0.00Å | |
| C13 | C12 | doub | 1.39Å | 0.00Å | Aromatic |
| C13 | O14 | sing | 1.35Å | 0.00Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 0.00Å | Aromatic |
| O3 | N1 | doub | 1.22Å | 0.00Å | |
| O14 | C10 | sing | 1.34Å | 0.00Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 0.00Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 0.00Å | |
| N1 | O2 | doub | 1.22Å | 0.00Å | |
| N1 | C4 | sing | 1.48Å | 0.00Å | |
| C9 | C4 | doub | 1.40Å | 0.00Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 0.00Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 0.00Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 0.00Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 0.00Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 0.00Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 0.00Å | |
| C6 | H2 | sing | 1.08Å | 0.00Å | |
| C7 | H3 | sing | 1.08Å | 0.00Å | |
| C8 | H4 | sing | 1.08Å | 0.00Å | |
| C15 | H5 | sing | 1.08Å | 0.00Å | |
| C11 | H6 | sing | 1.08Å | 0.00Å | |
| C12 | H7 | sing | 1.08Å | 0.00Å | |
| O21 | H8 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | O21 | 90.0° | 120.0° |
| O20 | C19 | C16 | 90.0° | 120.0° |
| O21 | C19 | C16 | 90.0° | 120.0° |
| C19 | O21 | H8 | 90.0° | 117.0° |
| C19 | C16 | C17 | 90.0° | 120.0° |
| C19 | C16 | C15 | 90.0° | 120.0° |
| N18 | C17 | C16 | 90.0° | 179.9° |
| C17 | C16 | C15 | 90.0° | 120.0° |
| C16 | C15 | C13 | 90.0° | 120.0° |
| C16 | C15 | H5 | 90.0° | 120.0° |
| C15 | C13 | C12 | 90.0° | 125.9° |
| C15 | C13 | O14 | 90.0° | 125.9° |
| C13 | C15 | H5 | 90.0° | 120.0° |
| C12 | C13 | O14 | 90.0° | 108.2° |
| C13 | C12 | C11 | 90.0° | 106.8° |
| C13 | C12 | H7 | 90.0° | 126.6° |
| C13 | O14 | C10 | 90.0° | 109.4° |
| C12 | C11 | C10 | 90.0° | 107.1° |
| C12 | C11 | H6 | 90.0° | 126.4° |
| C11 | C12 | H7 | 90.0° | 126.7° |
| O3 | N1 | O2 | 90.0° | 120.1° |
| O3 | N1 | C4 | 90.0° | 119.9° |
| O14 | C10 | C11 | 90.0° | 108.6° |
| O14 | C10 | C9 | 90.0° | 125.7° |
| C11 | C10 | C9 | 90.0° | 125.7° |
| C10 | C11 | H6 | 90.0° | 126.5° |
| C10 | C9 | C4 | 90.0° | 120.2° |
| C10 | C9 | C8 | 90.0° | 120.1° |
| O2 | N1 | C4 | 90.0° | 120.0° |
| N1 | C4 | C9 | 90.0° | 120.1° |
| N1 | C4 | C5 | 90.0° | 120.1° |
| C4 | C9 | C8 | 90.0° | 119.7° |
| C9 | C4 | C5 | 90.0° | 119.8° |
| C9 | C8 | C7 | 90.0° | 119.8° |
| C9 | C8 | H4 | 90.0° | 120.1° |
| C4 | C5 | C6 | 90.0° | 120.1° |
| C4 | C5 | H1 | 90.0° | 119.9° |
| C8 | C7 | C6 | 90.0° | 120.2° |
| C8 | C7 | H3 | 90.0° | 119.9° |
| C7 | C8 | H4 | 90.0° | 120.1° |
| C5 | C6 | C7 | 90.0° | 120.3° |
| C6 | C5 | H1 | 90.0° | 119.9° |
| C5 | C6 | H2 | 90.0° | 119.8° |
| C7 | C6 | H2 | 90.0° | 119.9° |
| C6 | C7 | H3 | 90.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | O21 | C16 | 90.0° | 180.0° |
| O20 | C19 | C16 | C17 | 90.0° | 180.0° |
| O20 | C19 | C16 | C15 | 90.0° | 0.0° |
| O20 | C19 | O21 | H8 | 90.0° | 0.0° |
| O21 | C19 | C16 | C17 | 90.0° | 0.0° |
| O21 | C19 | C16 | C15 | 90.0° | 180.0° |
| C19 | C16 | C17 | N18 | 90.0° | 110.6° |
| C19 | C16 | C17 | C15 | 90.0° | 180.0° |
| C19 | C16 | C15 | C13 | 90.0° | 180.0° |
| C19 | C16 | C15 | H5 | 90.0° | 0.1° |
| C16 | C19 | O21 | H8 | 90.0° | 180.0° |
| N18 | C17 | C16 | C15 | 90.0° | 69.4° |
| C17 | C16 | C15 | C13 | 90.0° | 0.0° |
| C17 | C16 | C15 | H5 | 90.0° | 179.9° |
| C16 | C15 | C13 | H5 | 90.0° | 179.9° |
| C16 | C15 | C13 | C12 | 90.0° | 180.0° |
| C16 | C15 | C13 | O14 | 90.0° | 0.2° |
| C15 | C13 | C12 | O14 | 90.0° | 179.9° |
| C15 | C13 | C12 | C11 | 90.0° | 180.0° |
| C15 | C13 | O14 | C10 | 90.0° | 179.8° |
| C15 | C13 | C12 | H7 | 90.0° | 0.1° |
| C13 | C12 | C11 | H7 | 90.0° | 179.8° |
| C12 | C13 | O14 | C10 | 90.0° | 0.4° |
| C13 | C12 | C11 | C10 | 90.0° | 0.0° |
| C12 | C13 | C15 | H5 | 90.0° | 0.1° |
| C13 | C12 | C11 | H6 | 90.0° | 180.0° |
| O14 | C13 | C12 | C11 | 90.0° | 0.2° |
| C13 | O14 | C10 | C11 | 90.0° | 0.4° |
| C13 | O14 | C10 | C9 | 90.0° | 179.8° |
| O14 | C13 | C15 | H5 | 90.0° | 179.7° |
| O14 | C13 | C12 | H7 | 90.0° | 180.0° |
| C12 | C11 | C10 | O14 | 90.0° | 0.3° |
| C12 | C11 | C10 | H6 | 90.0° | 179.9° |
| C12 | C11 | C10 | C9 | 90.0° | 180.0° |
| O3 | N1 | O2 | C4 | 90.0° | 179.7° |
| O3 | N1 | C4 | C9 | 90.0° | 0.5° |
| O3 | N1 | C4 | C5 | 90.0° | 179.7° |
| O14 | C10 | C11 | C9 | 90.0° | 179.8° |
| O14 | C10 | C9 | C4 | 90.0° | 50.3° |
| O14 | C10 | C9 | C8 | 90.0° | 130.0° |
| O14 | C10 | C11 | H6 | 90.0° | 179.8° |
| C11 | C10 | C9 | C4 | 90.0° | 130.0° |
| C11 | C10 | C9 | C8 | 90.0° | 49.7° |
| C10 | C11 | C12 | H7 | 90.0° | 179.8° |
| C10 | C9 | C4 | N1 | 90.0° | 0.0° |
| C10 | C9 | C4 | C8 | 90.0° | 179.7° |
| C10 | C9 | C4 | C5 | 90.0° | 179.8° |
| C10 | C9 | C8 | C7 | 90.0° | 179.7° |
| C10 | C9 | C8 | H4 | 90.0° | 0.0° |
| C9 | C10 | C11 | H6 | 90.0° | 0.0° |
| O2 | N1 | C4 | C9 | 90.0° | 179.7° |
| O2 | N1 | C4 | C5 | 90.0° | 0.0° |
| N1 | C4 | C9 | C5 | 90.0° | 179.8° |
| N1 | C4 | C9 | C8 | 90.0° | 179.7° |
| N1 | C4 | C5 | C6 | 90.0° | 180.0° |
| N1 | C4 | C5 | H1 | 90.0° | 0.0° |
| C4 | C9 | C8 | C7 | 90.0° | 0.5° |
| C9 | C4 | C5 | C6 | 90.0° | 0.3° |
| C9 | C4 | C5 | H1 | 90.0° | 179.8° |
| C4 | C9 | C8 | H4 | 90.0° | 179.7° |
| C8 | C9 | C4 | C5 | 90.0° | 0.5° |
| C9 | C8 | C7 | H4 | 90.0° | 179.8° |
| C9 | C8 | C7 | C6 | 90.0° | 0.3° |
| C9 | C8 | C7 | H3 | 90.0° | 179.8° |
| C4 | C5 | C6 | H1 | 90.0° | 179.9° |
| C4 | C5 | C6 | C7 | 90.0° | 0.0° |
| C4 | C5 | C6 | H2 | 90.0° | 180.0° |
| C8 | C7 | C6 | C5 | 90.0° | 0.0° |
| C8 | C7 | C6 | H3 | 90.0° | 179.9° |
| C8 | C7 | C6 | H2 | 90.0° | 180.0° |
| C5 | C6 | C7 | H2 | 90.0° | 180.0° |
| C5 | C6 | C7 | H3 | 90.0° | 180.0° |
| C7 | C6 | C5 | H1 | 90.0° | 180.0° |
| C6 | C7 | C8 | H4 | 90.0° | 180.0° |
| H1 | C5 | C6 | H2 | 90.0° | 0.0° |
| H2 | C6 | C7 | H3 | 90.0° | 0.0° |
| H3 | C7 | C8 | H4 | 90.0° | 0.0° |
| H6 | C11 | C12 | H7 | 90.0° | 0.1° |
