A1IDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.33Å | 1.52Å | |
| C19 | C18 | sing | 1.47Å | 1.51Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| CL | C15 | sing | 1.74Å | 1.74Å | |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | O1 | doub | 1.22Å | 1.22Å | |
| C18 | N1 | sing | 1.35Å | 1.36Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C11 | sing | 1.46Å | 1.46Å | |
| N1 | C8 | sing | 1.40Å | 1.43Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| C2 | C1 | sing | 1.55Å | 1.54Å | |
| C5 | O | sing | 1.36Å | 1.38Å | |
| C5 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | O | sing | 1.43Å | 1.46Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.54Å | 1.54Å | |
| C4 | C | sing | 1.54Å | 1.54Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| N | H24 | sing | 1.01Å | 1.00Å | |
| N | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 113.1° | 120.0° |
| C20 | C19 | H14 | 123.4° | 120.0° |
| C19 | C20 | H16 | 120.0° | 120.0° |
| C19 | C20 | H17 | 120.0° | 120.0° |
| C19 | C18 | O1 | 120.8° | 120.0° |
| C19 | C18 | N1 | 117.8° | 120.0° |
| C18 | C19 | H14 | 123.4° | 120.0° |
| C13 | C14 | C15 | 119.0° | 120.0° |
| C14 | C13 | C12 | 121.1° | 120.0° |
| C14 | C13 | H11 | 119.4° | 120.0° |
| C13 | C14 | H12 | 120.5° | 120.0° |
| C14 | C15 | CL | 119.4° | 120.0° |
| C14 | C15 | C16 | 121.3° | 120.0° |
| C15 | C14 | H12 | 120.5° | 120.0° |
| C13 | C12 | C11 | 120.9° | 120.0° |
| C13 | C12 | C17 | 118.3° | 120.0° |
| C12 | C13 | H11 | 119.4° | 120.0° |
| CL | C15 | C16 | 119.3° | 120.0° |
| C15 | C16 | C17 | 119.1° | 119.9° |
| C15 | C16 | H13 | 120.4° | 120.0° |
| O1 | C18 | N1 | 121.3° | 120.0° |
| C18 | N1 | C11 | 117.6° | 120.0° |
| C18 | N1 | C8 | 124.4° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C7 | C6 | C5 | 119.9° | 120.0° |
| C6 | C7 | H6 | 119.8° | 120.0° |
| C7 | C6 | H20 | 120.1° | 120.0° |
| C7 | C8 | N1 | 120.3° | 120.0° |
| C7 | C8 | C9 | 119.3° | 119.9° |
| C8 | C7 | H6 | 119.8° | 120.0° |
| C11 | C12 | C17 | 120.8° | 120.0° |
| C12 | C11 | N1 | 113.5° | 109.5° |
| C12 | C11 | H9 | 108.5° | 109.5° |
| C12 | C11 | H10 | 108.4° | 109.5° |
| C12 | C17 | C16 | 121.2° | 120.1° |
| C12 | C17 | H19 | 119.4° | 119.9° |
| C11 | N1 | C8 | 118.0° | 120.0° |
| N1 | C11 | H9 | 108.5° | 109.4° |
| N1 | C11 | H10 | 108.5° | 109.5° |
| N1 | C8 | C9 | 120.4° | 120.0° |
| C6 | C5 | O | 124.9° | 120.0° |
| C6 | C5 | C10 | 120.0° | 120.0° |
| C5 | C6 | H20 | 120.0° | 120.0° |
| C17 | C16 | H13 | 120.5° | 120.0° |
| C16 | C17 | H19 | 119.4° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C8 | C9 | H7 | 119.8° | 120.0° |
| C3 | C2 | C1 | 103.5° | 102.7° |
| C2 | C3 | O | 112.6° | 110.5° |
| C2 | C3 | C4 | 103.9° | 104.2° |
| C3 | C2 | H3 | 110.9° | 110.8° |
| C3 | C2 | H4 | 110.9° | 110.7° |
| C2 | C3 | H5 | 109.3° | 110.5° |
| C2 | C1 | C | 105.8° | 104.2° |
| C2 | C1 | H1 | 110.4° | 110.5° |
| C2 | C1 | H2 | 110.4° | 110.6° |
| C1 | C2 | H3 | 110.9° | 110.7° |
| C1 | C2 | H4 | 111.0° | 110.7° |
| O | C5 | C10 | 115.0° | 120.0° |
| C5 | O | C3 | 119.1° | 117.0° |
| C5 | C10 | C9 | 119.8° | 120.1° |
| C5 | C10 | H8 | 120.1° | 120.0° |
| O | C3 | C4 | 111.3° | 110.5° |
| O | C3 | H5 | 110.2° | 110.4° |
| C3 | C4 | C | 103.6° | 106.6° |
| C4 | C3 | H5 | 109.3° | 110.6° |
| C3 | C4 | H21 | 110.9° | 110.0° |
| C3 | C4 | H22 | 110.9° | 110.0° |
| C10 | C9 | H7 | 119.7° | 120.0° |
| C9 | C10 | H8 | 120.1° | 119.9° |
| C1 | C | C4 | 106.5° | 106.6° |
| C1 | C | N | 109.2° | 110.0° |
| C | C1 | H1 | 110.4° | 110.5° |
| C | C1 | H2 | 110.4° | 110.5° |
| C1 | C | H23 | 110.0° | 110.1° |
| C4 | C | N | 109.8° | 110.0° |
| C | C4 | H21 | 110.9° | 110.0° |
| C | C4 | H22 | 110.9° | 110.0° |
| C4 | C | H23 | 110.1° | 110.0° |
| N | C | H23 | 111.1° | 110.1° |
| C | N | H24 | 109.5° | 110.9° |
| C | N | H25 | 109.5° | 111.0° |
| H1 | C1 | H2 | 109.5° | 110.5° |
| H3 | C2 | H4 | 109.5° | 110.8° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H16 | C20 | H17 | 120.0° | 120.0° |
| H21 | C4 | H22 | 109.5° | 110.1° |
| H24 | N | H25 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C20 | C19 | C18 | O1 | 80.5° | 3.3° |
| C20 | C19 | C18 | N1 | 101.2° | 176.7° |
| C19 | C20 | H16 | H17 | 180.0° | 180.0° |
| C19 | C18 | O1 | N1 | 178.3° | 180.0° |
| C19 | C18 | N1 | C11 | 62.7° | 175.8° |
| C19 | C18 | N1 | C8 | 117.7° | 4.2° |
| C18 | C19 | C20 | H16 | 180.0° | 0.0° |
| C18 | C19 | C20 | H17 | 0.0° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | C13 | C12 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | CL | 177.3° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C14 | C13 | C12 | C11 | 179.8° | 180.0° |
| C14 | C13 | C12 | C17 | 0.1° | 0.3° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C15 | CL | C16 | 178.3° | 179.9° |
| C14 | C15 | C16 | C17 | 0.8° | 0.3° |
| C15 | C14 | C13 | H11 | 179.5° | 180.0° |
| C14 | C15 | C16 | H13 | 179.1° | 180.0° |
| C13 | C12 | C11 | C17 | 179.9° | 179.7° |
| C13 | C12 | C11 | N1 | 73.5° | 89.7° |
| C13 | C12 | C17 | C16 | 0.2° | 0.6° |
| C13 | C12 | C11 | H9 | 165.9° | 30.3° |
| C13 | C12 | C11 | H10 | 47.1° | 150.3° |
| C12 | C13 | C14 | H12 | 179.5° | 180.0° |
| C13 | C12 | C17 | H19 | 179.8° | 179.7° |
| CL | C15 | C16 | C17 | 177.4° | 179.7° |
| CL | C15 | C14 | H12 | 2.7° | 0.0° |
| CL | C15 | C16 | H13 | 2.6° | 0.1° |
| C15 | C16 | C17 | C12 | 0.3° | 0.6° |
| C15 | C16 | C17 | H13 | 180.0° | 179.7° |
| C16 | C15 | C14 | H12 | 179.0° | 180.0° |
| C15 | C16 | C17 | H19 | 179.7° | 179.7° |
| O1 | C18 | N1 | C11 | 115.6° | 4.2° |
| O1 | C18 | N1 | C8 | 63.9° | 175.8° |
| O1 | C18 | C19 | H14 | 99.5° | 176.7° |
| C18 | N1 | C8 | C7 | 72.3° | 68.1° |
| C18 | N1 | C11 | C12 | 125.7° | 90.0° |
| C18 | N1 | C11 | C8 | 179.6° | 179.9° |
| C18 | N1 | C8 | C9 | 107.0° | 111.8° |
| C18 | N1 | C11 | H9 | 113.7° | 30.1° |
| C18 | N1 | C11 | H10 | 5.1° | 150.0° |
| N1 | C18 | C19 | H14 | 78.8° | 3.4° |
| C6 | C7 | C8 | H6 | 180.0° | 179.7° |
| C6 | C7 | C8 | N1 | 179.1° | 180.0° |
| C7 | C6 | C5 | H20 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C5 | O | 177.1° | 180.0° |
| C7 | C6 | C5 | C10 | 0.6° | 0.1° |
| C7 | C8 | N1 | C11 | 108.1° | 111.8° |
| C7 | C8 | N1 | C9 | 179.4° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.1° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C7 | C8 | C9 | H7 | 179.6° | 180.0° |
| C8 | C7 | C6 | H20 | 179.7° | 180.0° |
| C12 | C11 | N1 | H9 | 120.6° | 120.0° |
| C12 | C11 | N1 | H10 | 120.6° | 120.0° |
| C12 | C11 | N1 | C8 | 54.7° | 90.0° |
| C11 | C12 | C17 | C16 | 179.7° | 179.7° |
| C12 | C11 | H9 | H10 | 118.1° | 120.0° |
| C11 | C12 | C13 | H11 | 0.2° | 0.1° |
| C11 | C12 | C17 | H19 | 0.3° | 0.0° |
| C17 | C12 | C11 | N1 | 106.3° | 90.0° |
| C12 | C17 | C16 | H19 | 180.0° | 179.7° |
| C17 | C12 | C11 | H9 | 14.3° | 150.0° |
| C17 | C12 | C11 | H10 | 133.1° | 30.0° |
| C17 | C12 | C13 | H11 | 180.0° | 179.8° |
| C12 | C17 | C16 | H13 | 179.7° | 179.7° |
| C11 | N1 | C8 | C9 | 72.6° | 68.2° |
| N1 | C11 | H9 | H10 | 118.2° | 119.9° |
| N1 | C8 | C9 | C10 | 178.9° | 180.0° |
| N1 | C8 | C7 | H6 | 0.9° | 0.3° |
| N1 | C8 | C9 | H7 | 1.1° | 0.0° |
| C8 | N1 | C11 | H9 | 65.9° | 150.0° |
| C8 | N1 | C11 | H10 | 175.3° | 30.1° |
| C6 | C5 | O | C10 | 177.8° | 179.9° |
| C6 | C5 | O | C3 | 29.1° | 5.3° |
| C6 | C5 | C10 | C9 | 0.4° | 0.1° |
| C5 | C6 | C7 | H6 | 179.7° | 179.7° |
| C6 | C5 | C10 | H8 | 179.6° | 180.0° |
| C8 | C9 | C10 | C5 | 0.1° | 0.0° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 179.8° | 179.7° |
| C8 | C9 | C10 | H8 | 179.9° | 179.9° |
| C3 | C2 | C1 | H3 | 119.0° | 118.4° |
| C3 | C2 | C1 | H4 | 119.0° | 118.3° |
| C2 | C3 | O | C5 | 99.0° | 85.1° |
| C2 | C3 | O | C4 | 116.2° | 114.8° |
| C2 | C3 | O | H5 | 122.3° | 122.5° |
| C2 | C3 | C4 | H5 | 116.7° | 118.8° |
| C3 | C2 | C1 | C | 25.5° | 37.9° |
| C2 | C3 | C4 | C | 38.8° | 23.6° |
| C3 | C2 | C1 | H1 | 93.9° | 156.6° |
| C3 | C2 | C1 | H2 | 144.9° | 80.8° |
| C3 | C2 | H3 | H4 | 122.7° | 123.4° |
| C2 | C3 | C4 | H21 | 80.3° | 142.9° |
| C2 | C3 | C4 | H22 | 157.8° | 95.6° |
| C1 | C2 | C3 | O | 80.6° | 156.6° |
| C1 | C2 | C3 | C4 | 39.9° | 38.0° |
| C2 | C1 | C | H1 | 119.4° | 118.7° |
| C2 | C1 | C | H2 | 119.4° | 118.8° |
| C2 | C1 | C | C4 | 1.8° | 23.6° |
| C2 | C1 | C | N | 116.7° | 142.9° |
| C2 | C1 | H1 | H2 | 121.7° | 122.7° |
| C1 | C2 | H3 | H4 | 122.8° | 123.3° |
| C1 | C2 | C3 | H5 | 156.6° | 80.9° |
| C2 | C1 | C | H23 | 121.1° | 95.7° |
| C5 | O | C3 | C4 | 144.8° | 160.1° |
| O | C5 | C10 | C9 | 177.5° | 180.0° |
| C5 | O | C3 | H5 | 23.3° | 37.4° |
| O | C5 | C10 | H8 | 2.5° | 0.2° |
| O | C5 | C6 | H20 | 2.9° | 0.1° |
| C10 | C5 | O | C3 | 153.1° | 174.6° |
| C5 | C10 | C9 | H8 | 180.0° | 179.9° |
| C5 | C10 | C9 | H7 | 179.9° | 180.0° |
| C10 | C5 | C6 | H20 | 179.4° | 180.0° |
| O | C3 | C4 | H5 | 122.0° | 122.6° |
| O | C3 | C4 | C | 82.6° | 142.3° |
| O | C3 | C2 | H3 | 38.5° | 85.0° |
| O | C3 | C2 | H4 | 160.4° | 38.3° |
| O | C3 | C4 | H21 | 158.3° | 98.5° |
| O | C3 | C4 | H22 | 36.4° | 23.0° |
| C3 | C4 | C | C1 | 22.5° | 0.0° |
| C3 | C4 | C | H21 | 119.1° | 119.3° |
| C3 | C4 | C | H22 | 119.0° | 119.3° |
| C3 | C4 | C | N | 140.6° | 119.3° |
| C4 | C3 | C2 | H3 | 159.0° | 156.3° |
| C4 | C3 | C2 | H4 | 79.1° | 80.3° |
| C3 | C4 | H21 | H22 | 122.7° | 121.5° |
| C3 | C4 | C | H23 | 96.8° | 119.3° |
| C1 | C | C4 | N | 118.1° | 119.2° |
| C1 | C | C4 | H23 | 119.3° | 119.3° |
| C1 | C | N | H23 | 121.5° | 121.5° |
| C | C1 | H1 | H2 | 121.7° | 122.6° |
| C | C1 | C2 | H3 | 144.5° | 156.3° |
| C | C1 | C2 | H4 | 93.6° | 80.3° |
| C1 | C | C4 | H21 | 96.6° | 119.2° |
| C1 | C | C4 | H22 | 141.5° | 119.3° |
| C1 | C | N | H24 | 180.0° | 61.5° |
| C1 | C | N | H25 | 60.0° | 62.4° |
| C4 | C | N | H23 | 122.0° | 121.4° |
| C4 | C | C1 | H1 | 117.6° | 142.3° |
| C4 | C | C1 | H2 | 121.2° | 95.2° |
| C | C4 | C3 | H5 | 155.4° | 95.1° |
| C | C4 | H21 | H22 | 122.7° | 121.4° |
| C4 | C | N | H24 | 63.5° | 178.6° |
| C4 | C | N | H25 | 176.5° | 54.7° |
| N | C | C1 | H1 | 123.9° | 98.5° |
| N | C | C1 | H2 | 2.7° | 24.1° |
| N | C | C4 | H21 | 21.6° | 0.0° |
| N | C | C4 | H22 | 100.3° | 121.5° |
| C | N | H24 | H25 | 120.0° | 123.9° |
| H1 | C1 | C2 | H3 | 25.1° | 85.0° |
| H1 | C1 | C2 | H4 | 147.0° | 38.3° |
| H1 | C1 | C | H23 | 1.7° | 23.0° |
| H2 | C1 | C2 | H3 | 96.1° | 37.6° |
| H2 | C1 | C2 | H4 | 25.9° | 160.9° |
| H2 | C1 | C | H23 | 119.4° | 145.5° |
| H3 | C2 | C3 | H5 | 84.4° | 37.4° |
| H4 | C2 | C3 | H5 | 37.5° | 160.8° |
| H5 | C3 | C4 | H21 | 36.4° | 24.1° |
| H5 | C3 | C4 | H22 | 85.5° | 145.6° |
| H6 | C7 | C6 | H20 | 0.3° | 0.2° |
| H7 | C9 | C10 | H8 | 0.1° | 0.1° |
| H11 | C13 | C14 | H12 | 0.5° | 0.1° |
| H13 | C16 | C17 | H19 | 0.3° | 0.0° |
| H14 | C19 | C20 | H16 | 0.0° | 180.0° |
| H14 | C19 | C20 | H17 | 180.0° | 0.0° |
| H21 | C4 | C | H23 | 144.1° | 121.4° |
| H22 | C4 | C | H23 | 22.2° | 0.0° |
| H23 | C | N | H24 | 58.5° | 60.0° |
| H23 | C | N | H25 | 61.5° | 176.1° |
