A1ILY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | CL | sing | 1.74Å | 1.74Å | |
| C1 | N | sing | 1.47Å | 1.49Å | |
| N | C5 | sing | 1.40Å | 1.43Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C9 | sing | 1.43Å | 1.45Å | |
| C9 | C10 | sing | 1.55Å | 1.50Å | |
| C10 | C11 | sing | 1.55Å | 1.54Å | |
| C11 | C12 | sing | 1.54Å | 1.52Å | |
| C12 | C13 | sing | 1.54Å | 1.55Å | |
| C12 | N1 | sing | 1.47Å | 1.49Å | |
| N | C2 | sing | 1.35Å | 1.37Å | |
| C2 | O | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.48Å | |
| C21 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C9 | sing | 1.54Å | 1.52Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H25 | sing | 1.08Å | 1.08Å | |
| C21 | H26 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 1.01Å | 1.00Å | |
| N1 | HX1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C16 | 117.7° | 109.5° |
| C | C1 | N | 112.1° | 109.5° |
| C | C1 | H | 105.2° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C16 | C17 | 122.1° | 120.0° |
| C16 | C1 | N | 110.2° | 109.5° |
| C1 | C16 | C21 | 119.4° | 120.0° |
| C16 | C1 | H | 105.2° | 109.5° |
| C16 | C17 | C18 | 121.1° | 120.0° |
| C17 | C16 | C21 | 118.3° | 120.1° |
| C16 | C17 | H23 | 119.4° | 120.0° |
| C17 | C18 | C19 | 119.0° | 120.0° |
| C17 | C18 | H24 | 120.5° | 120.0° |
| C18 | C17 | H23 | 119.5° | 120.0° |
| C18 | C19 | C20 | 121.2° | 120.0° |
| C18 | C19 | CL | 119.3° | 120.0° |
| C19 | C18 | H24 | 120.5° | 120.0° |
| C19 | C20 | C21 | 119.2° | 120.0° |
| C20 | C19 | CL | 119.1° | 120.0° |
| C19 | C20 | H25 | 120.4° | 120.0° |
| C20 | C21 | C16 | 121.2° | 120.0° |
| C21 | C20 | H25 | 120.4° | 120.0° |
| C20 | C21 | H26 | 119.4° | 120.0° |
| C1 | N | C5 | 120.0° | 120.1° |
| C1 | N | C2 | 117.5° | 120.0° |
| N | C1 | H | 105.5° | 109.4° |
| N | C5 | C6 | 120.3° | 120.0° |
| C5 | N | C2 | 122.4° | 120.0° |
| N | C5 | C15 | 120.3° | 120.1° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C6 | C5 | C15 | 119.2° | 119.9° |
| C5 | C6 | H11 | 119.8° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C6 | C7 | H12 | 120.1° | 120.0° |
| C7 | C6 | H11 | 119.8° | 120.0° |
| C7 | C8 | C14 | 120.2° | 120.0° |
| C7 | C8 | O1 | 112.5° | 120.0° |
| C8 | C7 | H12 | 120.0° | 120.0° |
| C8 | C14 | C15 | 119.7° | 120.0° |
| C14 | C8 | O1 | 127.1° | 120.0° |
| C8 | C14 | H21 | 120.1° | 120.0° |
| C14 | C15 | C5 | 120.5° | 120.0° |
| C15 | C14 | H21 | 120.1° | 120.0° |
| C14 | C15 | H22 | 119.8° | 120.1° |
| C8 | O1 | C9 | 119.3° | 117.0° |
| O1 | C9 | C10 | 101.8° | 110.5° |
| O1 | C9 | C13 | 109.0° | 110.6° |
| O1 | C9 | H1 | 114.3° | 110.5° |
| C9 | C10 | C11 | 102.0° | 102.8° |
| C10 | C9 | C13 | 104.0° | 104.2° |
| C10 | C9 | H1 | 113.5° | 110.5° |
| C9 | C10 | H14 | 111.3° | 110.8° |
| C9 | C10 | H13 | 111.3° | 110.7° |
| C10 | C11 | C12 | 104.2° | 104.2° |
| C11 | C10 | H14 | 111.3° | 110.8° |
| C11 | C10 | H13 | 111.3° | 110.8° |
| C10 | C11 | H16 | 110.8° | 110.4° |
| C10 | C11 | H15 | 110.8° | 110.5° |
| C11 | C12 | C13 | 105.7° | 106.6° |
| C11 | C12 | N1 | 111.2° | 110.0° |
| C12 | C11 | H16 | 110.8° | 110.5° |
| C12 | C11 | H15 | 110.8° | 110.5° |
| C11 | C12 | H2 | 109.5° | 110.1° |
| C13 | C12 | N1 | 111.4° | 110.0° |
| C12 | C13 | C9 | 105.3° | 106.6° |
| C13 | C12 | H2 | 109.1° | 110.1° |
| C12 | C13 | H19 | 110.5° | 110.1° |
| C12 | C13 | H20 | 110.5° | 110.0° |
| N1 | C12 | H2 | 109.9° | 110.0° |
| C12 | N1 | H17 | 109.5° | 111.0° |
| C12 | N1 | HX1 | 109.5° | 111.0° |
| N | C2 | O | 121.6° | 120.0° |
| N | C2 | C3 | 118.3° | 120.0° |
| O | C2 | C3 | 120.0° | 120.0° |
| C2 | C3 | C4 | 110.5° | 109.5° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| C2 | C3 | H6 | 109.2° | 109.4° |
| C4 | C3 | H7 | 109.2° | 109.5° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C3 | C4 | H10 | 109.5° | 109.5° |
| C3 | C4 | H9 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C16 | C21 | H26 | 119.4° | 120.0° |
| C5 | C15 | H22 | 119.7° | 119.9° |
| C13 | C9 | H1 | 113.2° | 110.5° |
| C9 | C13 | H19 | 110.5° | 110.0° |
| C9 | C13 | H20 | 110.5° | 110.0° |
| H7 | C3 | H6 | 109.5° | 109.4° |
| H14 | C10 | H13 | 109.5° | 110.8° |
| H16 | C11 | H15 | 109.5° | 110.6° |
| H19 | C13 | H20 | 109.5° | 110.0° |
| H3 | C | H4 | 109.4° | 109.4° |
| H3 | C | H5 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H10 | C4 | H9 | 109.5° | 109.5° |
| H10 | C4 | H8 | 109.5° | 109.5° |
| H9 | C4 | H8 | 109.4° | 109.5° |
| H17 | N1 | HX1 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C16 | N | 130.1° | 120.0° |
| C | C1 | C16 | H | 116.6° | 120.0° |
| C | C1 | C16 | C17 | 9.3° | 104.1° |
| C | C1 | N | H | 113.9° | 120.0° |
| C | C1 | N | C5 | 60.5° | 141.8° |
| C | C1 | N | C2 | 124.0° | 38.2° |
| C | C1 | C16 | C21 | 175.7° | 76.1° |
| C1 | C | H3 | H4 | 120.0° | 119.9° |
| C1 | C | H3 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C16 | C17 | C21 | 175.1° | 179.8° |
| C1 | C16 | C17 | C18 | 174.5° | 179.9° |
| C1 | C16 | C21 | C20 | 174.6° | 180.0° |
| C16 | C1 | N | H | 113.1° | 120.0° |
| C16 | C1 | N | C5 | 72.5° | 98.1° |
| C16 | C1 | N | C2 | 103.0° | 81.9° |
| C1 | C16 | C21 | H26 | 5.4° | 0.1° |
| C1 | C16 | C17 | H23 | 5.5° | 0.0° |
| C16 | C1 | C | H3 | 180.0° | 34.3° |
| C16 | C1 | C | H4 | 60.0° | 85.6° |
| C16 | C1 | C | H5 | 60.0° | 154.3° |
| C16 | C17 | C18 | H23 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C21 | C20 | 0.6° | 0.2° |
| C17 | C16 | C1 | N | 120.8° | 135.9° |
| C17 | C16 | C1 | H | 125.9° | 16.0° |
| C17 | C16 | C21 | H26 | 179.4° | 179.7° |
| C16 | C17 | C18 | H24 | 179.9° | 179.8° |
| C17 | C18 | C19 | H24 | 180.0° | 179.6° |
| C17 | C18 | C19 | C20 | 0.3° | 0.4° |
| C17 | C18 | C19 | CL | 173.4° | 179.9° |
| C18 | C17 | C16 | C21 | 0.6° | 0.1° |
| C18 | C19 | C20 | CL | 173.7° | 179.7° |
| C18 | C19 | C20 | C21 | 0.3° | 0.4° |
| C18 | C19 | C20 | H25 | 179.7° | 180.0° |
| C19 | C18 | C17 | H23 | 179.9° | 179.9° |
| C19 | C20 | C21 | H25 | 180.0° | 179.7° |
| C19 | C20 | C21 | C16 | 0.1° | 0.1° |
| C19 | C20 | C21 | H26 | 179.9° | 180.0° |
| C20 | C19 | C18 | H24 | 179.7° | 180.0° |
| C21 | C20 | C19 | CL | 173.4° | 180.0° |
| C20 | C21 | C16 | H26 | 180.0° | 179.9° |
| CL | C19 | C20 | H25 | 6.6° | 0.3° |
| CL | C19 | C18 | H24 | 6.7° | 0.3° |
| C1 | N | C5 | C2 | 175.3° | 180.0° |
| C1 | N | C5 | C6 | 93.4° | 52.5° |
| C1 | N | C2 | O | 3.7° | 2.7° |
| C1 | N | C2 | C3 | 179.8° | 177.4° |
| N | C1 | C16 | C21 | 54.2° | 43.9° |
| C1 | N | C5 | C15 | 80.9° | 127.8° |
| N | C1 | C | H3 | 50.8° | 85.7° |
| N | C1 | C | H4 | 69.2° | 154.4° |
| N | C1 | C | H5 | 170.8° | 34.3° |
| N | C5 | C6 | C15 | 174.3° | 179.8° |
| N | C5 | C6 | C7 | 173.8° | 179.7° |
| N | C5 | C15 | C14 | 173.9° | 180.0° |
| C5 | N | C2 | O | 171.8° | 177.3° |
| C5 | N | C2 | C3 | 4.8° | 2.6° |
| C5 | N | C1 | H | 174.4° | 21.9° |
| N | C5 | C15 | H22 | 6.2° | 0.0° |
| N | C5 | C6 | H11 | 6.2° | 0.2° |
| C5 | C6 | C7 | H11 | 180.0° | 179.5° |
| C5 | C6 | C7 | C8 | 0.0° | 0.5° |
| C6 | C5 | C15 | C14 | 0.5° | 0.2° |
| C6 | C5 | N | C2 | 91.3° | 127.5° |
| C5 | C6 | C7 | H12 | 180.0° | 179.7° |
| C6 | C5 | C15 | H22 | 179.5° | 179.8° |
| C6 | C7 | C8 | H12 | 180.0° | 179.8° |
| C6 | C7 | C8 | C14 | 0.6° | 0.3° |
| C6 | C7 | C8 | O1 | 174.3° | 179.8° |
| C7 | C6 | C5 | C15 | 0.5° | 0.5° |
| C7 | C8 | C14 | O1 | 174.1° | 180.0° |
| C7 | C8 | C14 | C15 | 0.6° | 0.0° |
| C7 | C8 | O1 | C9 | 179.7° | 5.1° |
| C7 | C8 | C14 | H21 | 179.4° | 180.0° |
| C8 | C7 | C6 | H11 | 180.0° | 180.0° |
| C8 | C14 | C15 | H21 | 180.0° | 180.0° |
| C14 | C8 | O1 | C9 | 5.2° | 174.9° |
| C8 | C14 | C15 | C5 | 0.1° | 0.0° |
| C14 | C8 | C7 | H12 | 179.4° | 180.0° |
| C8 | C14 | C15 | H22 | 179.9° | 180.0° |
| C15 | C14 | C8 | O1 | 173.5° | 180.0° |
| C14 | C15 | C5 | H22 | 180.0° | 179.9° |
| C8 | O1 | C9 | C10 | 119.1° | 85.7° |
| C8 | O1 | C9 | C13 | 131.4° | 159.5° |
| O1 | C8 | C7 | H12 | 5.7° | 0.0° |
| C8 | O1 | C9 | H1 | 3.7° | 36.9° |
| O1 | C8 | C14 | H21 | 6.5° | 0.0° |
| O1 | C9 | C10 | C13 | 113.3° | 118.8° |
| O1 | C9 | C10 | H1 | 123.3° | 122.6° |
| O1 | C9 | C10 | C11 | 70.7° | 156.7° |
| O1 | C9 | C13 | C12 | 79.0° | 142.3° |
| O1 | C9 | C13 | H1 | 128.4° | 122.6° |
| O1 | C9 | C10 | H14 | 48.1° | 38.4° |
| O1 | C9 | C10 | H13 | 170.5° | 84.9° |
| O1 | C9 | C13 | H19 | 40.4° | 98.4° |
| O1 | C9 | C13 | H20 | 161.7° | 23.1° |
| C9 | C10 | C11 | H14 | 118.8° | 118.3° |
| C9 | C10 | C11 | H13 | 118.8° | 118.3° |
| C9 | C10 | C11 | C12 | 40.2° | 38.0° |
| C10 | C9 | C13 | C12 | 29.0° | 23.6° |
| C10 | C9 | C13 | H1 | 123.6° | 118.7° |
| C9 | C10 | H14 | H13 | 123.4° | 123.3° |
| C9 | C10 | C11 | H16 | 79.0° | 156.6° |
| C9 | C10 | C11 | H15 | 159.4° | 80.7° |
| C10 | C9 | C13 | H19 | 148.3° | 142.9° |
| C10 | C9 | C13 | H20 | 90.4° | 95.7° |
| C10 | C11 | C12 | H16 | 119.1° | 118.6° |
| C10 | C11 | C12 | H15 | 119.2° | 118.7° |
| C10 | C11 | C12 | C13 | 22.2° | 23.7° |
| C10 | C11 | C12 | N1 | 98.8° | 142.9° |
| C11 | C10 | C9 | C13 | 42.6° | 38.0° |
| C11 | C10 | C9 | H1 | 166.0° | 80.7° |
| C11 | C10 | H14 | H13 | 123.5° | 123.4° |
| C10 | C11 | H16 | H15 | 122.4° | 122.6° |
| C10 | C11 | C12 | H2 | 139.6° | 95.7° |
| C11 | C12 | C13 | N1 | 120.9° | 119.2° |
| C11 | C12 | C13 | H2 | 117.7° | 119.4° |
| C11 | C12 | N1 | H2 | 121.4° | 121.4° |
| C11 | C12 | C13 | C9 | 3.8° | 0.0° |
| C12 | C11 | C10 | H14 | 159.0° | 80.4° |
| C12 | C11 | C10 | H13 | 78.6° | 156.3° |
| C12 | C11 | H16 | H15 | 122.5° | 122.7° |
| C11 | C12 | C13 | H19 | 123.1° | 119.3° |
| C11 | C12 | C13 | H20 | 115.6° | 119.3° |
| C11 | C12 | N1 | H17 | 180.0° | 61.5° |
| C11 | C12 | N1 | HX1 | 60.0° | 62.5° |
| C13 | C12 | N1 | H2 | 121.0° | 121.4° |
| C12 | C13 | C9 | H19 | 119.4° | 119.3° |
| C12 | C13 | C9 | H20 | 119.3° | 119.3° |
| C12 | C13 | C9 | H1 | 152.6° | 95.1° |
| C13 | C12 | C11 | H16 | 97.0° | 142.3° |
| C13 | C12 | C11 | H15 | 141.4° | 95.0° |
| C12 | C13 | H19 | H20 | 121.9° | 121.4° |
| C13 | C12 | N1 | H17 | 62.4° | 178.6° |
| C13 | C12 | N1 | HX1 | 177.6° | 54.7° |
| N1 | C12 | C13 | C9 | 124.6° | 119.3° |
| N1 | C12 | C11 | H16 | 142.0° | 98.5° |
| N1 | C12 | C11 | H15 | 20.3° | 24.2° |
| N1 | C12 | C13 | H19 | 116.0° | 0.0° |
| N1 | C12 | C13 | H20 | 5.3° | 121.4° |
| C12 | N1 | H17 | HX1 | 120.0° | 124.0° |
| N | C2 | O | C3 | 176.5° | 180.0° |
| N | C2 | C3 | C4 | 127.5° | 135.0° |
| C2 | N | C5 | C15 | 94.4° | 52.2° |
| C2 | N | C1 | H | 10.1° | 158.1° |
| N | C2 | C3 | H7 | 7.3° | 105.0° |
| N | C2 | C3 | H6 | 112.3° | 14.9° |
| O | C2 | C3 | C4 | 49.1° | 45.0° |
| O | C2 | C3 | H7 | 169.3° | 75.1° |
| O | C2 | C3 | H6 | 71.0° | 165.0° |
| C2 | C3 | C4 | H7 | 120.2° | 120.0° |
| C2 | C3 | C4 | H6 | 120.1° | 120.0° |
| C2 | C3 | H7 | H6 | 119.5° | 119.9° |
| C2 | C3 | C4 | H10 | 180.0° | 180.0° |
| C2 | C3 | C4 | H9 | 60.0° | 60.0° |
| C2 | C3 | C4 | H8 | 60.0° | 60.0° |
| C4 | C3 | H7 | H6 | 119.5° | 120.0° |
| C3 | C4 | H10 | H9 | 120.0° | 120.0° |
| C3 | C4 | H10 | H8 | 120.0° | 120.0° |
| C3 | C4 | H9 | H8 | 120.0° | 120.0° |
| C21 | C16 | C1 | H | 59.0° | 163.8° |
| C16 | C21 | C20 | H25 | 179.8° | 179.8° |
| C21 | C16 | C17 | H23 | 179.4° | 179.8° |
| C5 | C15 | C14 | H21 | 179.9° | 180.0° |
| C15 | C5 | C6 | H11 | 179.5° | 180.0° |
| C13 | C9 | C10 | H14 | 161.4° | 80.4° |
| C13 | C9 | C10 | H13 | 76.2° | 156.3° |
| C9 | C13 | C12 | H2 | 113.9° | 119.3° |
| C9 | C13 | H19 | H20 | 121.9° | 121.4° |
| H | C1 | C | H3 | 63.4° | 154.4° |
| H | C1 | C | H4 | 176.6° | 34.4° |
| H | C1 | C | H5 | 56.7° | 85.6° |
| H7 | C3 | C4 | H10 | 59.8° | 60.0° |
| H7 | C3 | C4 | H9 | 179.9° | 180.0° |
| H7 | C3 | C4 | H8 | 60.2° | 60.0° |
| H6 | C3 | C4 | H10 | 59.8° | 60.0° |
| H6 | C3 | C4 | H9 | 60.2° | 60.0° |
| H6 | C3 | C4 | H8 | 179.9° | 180.0° |
| H12 | C7 | C6 | H11 | 0.0° | 0.2° |
| H1 | C9 | C10 | H14 | 75.2° | 161.0° |
| H1 | C9 | C10 | H13 | 47.2° | 37.7° |
| H1 | C9 | C13 | H19 | 88.0° | 24.2° |
| H1 | C9 | C13 | H20 | 33.3° | 145.7° |
| H14 | C10 | C11 | H16 | 39.8° | 38.3° |
| H14 | C10 | C11 | H15 | 81.9° | 160.9° |
| H13 | C10 | C11 | H16 | 162.2° | 85.1° |
| H13 | C10 | C11 | H15 | 40.6° | 37.6° |
| H16 | C11 | C12 | H2 | 20.4° | 22.9° |
| H15 | C11 | C12 | H2 | 101.2° | 145.6° |
| H2 | C12 | C13 | H19 | 5.5° | 121.4° |
| H2 | C12 | C13 | H20 | 126.8° | 0.0° |
| H2 | C12 | N1 | H17 | 58.6° | 59.9° |
| H2 | C12 | N1 | HX1 | 61.4° | 176.1° |
| H21 | C14 | C15 | H22 | 0.1° | 0.0° |
| H25 | C20 | C21 | H26 | 0.1° | 0.4° |
| H24 | C18 | C17 | H23 | 0.1° | 0.3° |
| H3 | C | H4 | H5 | 120.0° | 120.0° |
| H10 | C4 | H9 | H8 | 120.0° | 120.0° |
