A1I0P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | O1 | doub | 1.21Å | 1.22Å | |
| C11 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C10 | sing | 1.40Å | 1.43Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.38Å | Aromatic |
| N1 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.35Å | Aromatic |
| C6 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | N3 | sing | 1.39Å | 1.38Å | |
| N4 | C23 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.59Å | |
| C2 | C23 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| N3 | C16 | sing | 1.40Å | 1.41Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | CL2 | sing | 1.74Å | 1.72Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C12 | CL1 | sing | 1.80Å | 1.85Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | O1 | 119.3° | 120.0° |
| C12 | C11 | N2 | 115.5° | 120.0° |
| C11 | C12 | H5 | 107.1° | 109.4° |
| C11 | C12 | H6 | 107.1° | 109.5° |
| C11 | C12 | CL1 | 118.9° | 109.5° |
| O1 | C11 | N2 | 124.9° | 120.0° |
| C11 | N2 | C10 | 130.1° | 120.0° |
| C11 | N2 | H9 | 115.0° | 120.0° |
| N2 | C10 | C9 | 120.9° | 119.9° |
| N2 | C10 | C13 | 120.7° | 120.0° |
| C10 | N2 | H9 | 115.0° | 120.0° |
| C9 | C10 | C13 | 118.3° | 120.1° |
| C10 | C9 | C8 | 120.7° | 120.1° |
| C10 | C9 | H4 | 119.7° | 119.9° |
| C10 | C13 | C14 | 120.6° | 120.1° |
| C10 | C13 | H8 | 119.7° | 119.9° |
| C9 | C8 | C7 | 120.7° | 119.9° |
| C9 | C8 | H3 | 119.6° | 120.0° |
| C8 | C9 | H4 | 119.6° | 120.0° |
| C13 | C14 | C7 | 121.0° | 119.9° |
| C13 | C14 | H2 | 119.5° | 120.0° |
| C14 | C13 | H8 | 119.7° | 120.0° |
| C8 | C7 | C14 | 118.5° | 119.9° |
| C8 | C7 | C6 | 121.2° | 120.0° |
| C7 | C8 | H3 | 119.6° | 120.1° |
| C14 | C7 | C6 | 120.1° | 120.0° |
| C7 | C14 | H2 | 119.5° | 120.1° |
| C6 | N1 | C5 | 106.2° | 109.3° |
| N1 | C6 | C7 | 119.0° | 125.9° |
| N1 | C6 | C15 | 110.5° | 108.1° |
| N1 | C5 | C4 | 130.9° | 131.9° |
| N1 | C5 | N4 | 110.7° | 108.6° |
| C7 | C6 | C15 | 130.5° | 126.0° |
| C5 | C4 | C3 | 118.8° | 119.4° |
| C4 | C5 | N4 | 118.5° | 119.5° |
| C5 | C4 | H1 | 120.6° | 120.3° |
| C4 | C3 | C2 | 122.1° | 119.8° |
| C3 | C4 | H1 | 120.6° | 120.3° |
| C4 | C3 | H10 | 119.0° | 120.1° |
| C6 | C15 | N4 | 105.1° | 106.8° |
| C6 | C15 | N3 | 131.2° | 126.6° |
| C5 | N4 | C15 | 107.5° | 107.3° |
| C5 | N4 | C23 | 121.7° | 120.4° |
| C3 | C2 | C23 | 118.8° | 120.4° |
| C3 | C2 | C1 | 120.8° | 119.8° |
| C2 | C3 | H10 | 119.0° | 120.1° |
| N4 | C15 | N3 | 123.7° | 126.6° |
| C15 | N4 | C23 | 130.7° | 132.3° |
| C15 | N3 | C16 | 122.9° | 120.0° |
| C15 | N3 | H11 | 118.6° | 120.0° |
| N4 | C23 | C2 | 120.2° | 120.5° |
| N4 | C23 | H21 | 119.9° | 119.7° |
| C18 | C17 | C16 | 121.1° | 120.0° |
| C18 | C17 | C19 | 121.5° | 120.0° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C17 | C18 | H16 | 109.4° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.5° |
| C23 | C2 | C1 | 120.4° | 119.8° |
| C2 | C23 | H21 | 119.9° | 119.7° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| N3 | C16 | C17 | 119.7° | 120.1° |
| N3 | C16 | C22 | 119.8° | 120.0° |
| C16 | N3 | H11 | 118.6° | 120.0° |
| C16 | C17 | C19 | 117.1° | 120.0° |
| C17 | C16 | C22 | 120.3° | 119.8° |
| C17 | C19 | C20 | 122.3° | 120.1° |
| C17 | C19 | H18 | 118.9° | 120.0° |
| C16 | C22 | CL2 | 118.2° | 120.1° |
| C16 | C22 | C21 | 122.5° | 119.9° |
| C19 | C20 | C21 | 120.4° | 120.2° |
| C20 | C19 | H18 | 118.8° | 120.0° |
| C19 | C20 | H19 | 119.8° | 119.9° |
| CL2 | C22 | C21 | 119.2° | 120.0° |
| C22 | C21 | C20 | 117.3° | 120.0° |
| C22 | C21 | H20 | 121.4° | 120.0° |
| C21 | C20 | H19 | 119.8° | 119.9° |
| C20 | C21 | H20 | 121.4° | 120.0° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H5 | C12 | CL1 | 107.0° | 109.5° |
| H6 | C12 | CL1 | 107.1° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | O1 | N2 | 173.0° | 180.0° |
| C12 | C11 | N2 | C10 | 163.7° | 176.0° |
| C11 | C12 | H5 | H6 | 115.7° | 120.0° |
| C11 | C12 | H5 | CL1 | 128.5° | 120.0° |
| C11 | C12 | H6 | CL1 | 128.5° | 120.1° |
| C12 | C11 | N2 | H9 | 16.3° | 4.0° |
| O1 | C11 | N2 | C10 | 9.5° | 4.1° |
| O1 | C11 | C12 | H5 | 49.4° | 120.0° |
| O1 | C11 | C12 | H6 | 166.7° | 120.0° |
| O1 | C11 | N2 | H9 | 170.5° | 175.9° |
| O1 | C11 | C12 | CL1 | 71.9° | 0.0° |
| C11 | N2 | C10 | H9 | 180.0° | 180.0° |
| C11 | N2 | C10 | C9 | 0.7° | 144.7° |
| C11 | N2 | C10 | C13 | 175.6° | 35.5° |
| N2 | C11 | C12 | H5 | 137.0° | 60.0° |
| N2 | C11 | C12 | H6 | 19.7° | 59.9° |
| N2 | C11 | C12 | CL1 | 101.7° | 180.0° |
| N2 | C10 | C9 | C13 | 176.3° | 179.8° |
| N2 | C10 | C9 | C8 | 178.3° | 179.9° |
| N2 | C10 | C13 | C14 | 178.5° | 179.7° |
| N2 | C10 | C9 | H4 | 1.7° | 0.1° |
| N2 | C10 | C13 | H8 | 1.5° | 0.2° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C9 | C10 | C13 | C14 | 2.2° | 0.5° |
| C10 | C9 | C8 | C7 | 0.7° | 0.0° |
| C10 | C9 | C8 | H3 | 179.3° | 180.0° |
| C9 | C10 | C13 | H8 | 177.9° | 180.0° |
| C9 | C10 | N2 | H9 | 179.3° | 35.3° |
| C13 | C10 | C9 | C8 | 2.0° | 0.3° |
| C10 | C13 | C14 | H8 | 180.0° | 179.5° |
| C10 | C13 | C14 | C7 | 0.3° | 0.5° |
| C10 | C13 | C14 | H2 | 179.7° | 179.7° |
| C13 | C10 | C9 | H4 | 178.0° | 179.7° |
| C13 | C10 | N2 | H9 | 4.5° | 144.5° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C14 | 3.2° | 0.0° |
| C9 | C8 | C7 | C6 | 178.9° | 179.9° |
| C13 | C14 | C7 | C8 | 3.0° | 0.2° |
| C13 | C14 | C7 | H2 | 180.0° | 179.8° |
| C13 | C14 | C7 | C6 | 178.7° | 179.7° |
| C8 | C7 | C14 | C6 | 175.7° | 179.9° |
| C8 | C7 | C6 | N1 | 36.3° | 145.0° |
| C8 | C7 | C6 | C15 | 144.5° | 34.9° |
| C8 | C7 | C14 | H2 | 177.0° | 180.0° |
| C7 | C8 | C9 | H4 | 179.3° | 180.0° |
| C14 | C7 | C6 | N1 | 139.3° | 35.1° |
| C14 | C7 | C6 | C15 | 39.9° | 145.0° |
| C14 | C7 | C8 | H3 | 176.8° | 180.0° |
| C7 | C14 | C13 | H8 | 179.7° | 180.0° |
| N1 | C6 | C7 | C15 | 179.1° | 179.9° |
| C6 | N1 | C5 | C4 | 179.2° | 180.0° |
| C6 | N1 | C5 | N4 | 0.1° | 0.0° |
| N1 | C6 | C15 | N4 | 0.7° | 0.0° |
| N1 | C6 | C15 | N3 | 177.3° | 180.0° |
| C5 | N1 | C6 | C7 | 178.9° | 179.9° |
| N1 | C5 | C4 | N4 | 179.2° | 180.0° |
| N1 | C5 | C4 | C3 | 179.9° | 179.9° |
| C5 | N1 | C6 | C15 | 0.4° | 0.0° |
| N1 | C5 | N4 | C15 | 0.5° | 0.0° |
| N1 | C5 | N4 | C23 | 178.4° | 180.0° |
| N1 | C5 | C4 | H1 | 0.1° | 0.3° |
| C7 | C6 | C15 | N4 | 178.5° | 179.9° |
| C7 | C6 | C15 | N3 | 3.6° | 0.1° |
| C6 | C7 | C14 | H2 | 1.3° | 0.1° |
| C6 | C7 | C8 | H3 | 1.1° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C4 | C5 | N4 | C15 | 178.8° | 180.0° |
| C4 | C5 | N4 | C23 | 0.9° | 0.0° |
| C5 | C4 | C3 | H10 | 179.3° | 180.0° |
| C3 | C4 | C5 | N4 | 0.7° | 0.1° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | C23 | 0.9° | 0.0° |
| C4 | C3 | C2 | C1 | 179.4° | 179.9° |
| C6 | C15 | N4 | C5 | 0.7° | 0.0° |
| C6 | C15 | N4 | N3 | 178.1° | 180.0° |
| C6 | C15 | N4 | C23 | 178.4° | 180.0° |
| C6 | C15 | N3 | C16 | 36.4° | 119.8° |
| C6 | C15 | N3 | H11 | 143.6° | 60.3° |
| C5 | N4 | C15 | C23 | 177.7° | 180.0° |
| C5 | N4 | C15 | N3 | 177.4° | 180.0° |
| C5 | N4 | C23 | C2 | 2.6° | 0.0° |
| N4 | C5 | C4 | H1 | 179.3° | 179.7° |
| C5 | N4 | C23 | H21 | 177.4° | 180.0° |
| C3 | C2 | C23 | N4 | 2.5° | 0.0° |
| C3 | C2 | C23 | C1 | 178.5° | 179.9° |
| C2 | C3 | C4 | H1 | 179.3° | 179.7° |
| C3 | C2 | C1 | H12 | 90.8° | 0.1° |
| C3 | C2 | C1 | H13 | 149.3° | 120.0° |
| C3 | C2 | C1 | H14 | 29.3° | 120.0° |
| C3 | C2 | C23 | H21 | 177.5° | 180.0° |
| C15 | N4 | C23 | C2 | 180.0° | 180.0° |
| N4 | C15 | N3 | C16 | 141.2° | 60.2° |
| N4 | C15 | N3 | H11 | 38.8° | 119.7° |
| C15 | N4 | C23 | H21 | 0.0° | 0.0° |
| N3 | C15 | N4 | C23 | 0.2° | 0.0° |
| C15 | N3 | C16 | H11 | 180.0° | 179.9° |
| C15 | N3 | C16 | C17 | 125.9° | 114.0° |
| C15 | N3 | C16 | C22 | 49.5° | 65.8° |
| N4 | C23 | C2 | H21 | 180.0° | 180.0° |
| N4 | C23 | C2 | C1 | 179.0° | 179.9° |
| C18 | C17 | C16 | N3 | 7.1° | 0.1° |
| C18 | C17 | C16 | C19 | 174.6° | 179.9° |
| C18 | C17 | C16 | C22 | 177.6° | 179.7° |
| C18 | C17 | C19 | C20 | 176.0° | 180.0° |
| C17 | C18 | H15 | H16 | 120.0° | 120.0° |
| C17 | C18 | H15 | H17 | 120.0° | 120.0° |
| C17 | C18 | H16 | H17 | 120.0° | 120.0° |
| C18 | C17 | C19 | H18 | 4.0° | 0.0° |
| C23 | C2 | C3 | H10 | 179.1° | 180.0° |
| C23 | C2 | C1 | H12 | 90.7° | 180.0° |
| C23 | C2 | C1 | H13 | 29.3° | 60.0° |
| C23 | C2 | C1 | H14 | 149.2° | 59.9° |
| C1 | C2 | C3 | H10 | 0.6° | 0.0° |
| C2 | C1 | H12 | H13 | 120.0° | 119.9° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | C23 | H21 | 1.0° | 0.1° |
| N3 | C16 | C17 | C22 | 175.4° | 179.8° |
| N3 | C16 | C17 | C19 | 178.4° | 180.0° |
| N3 | C16 | C22 | CL2 | 6.3° | 0.0° |
| N3 | C16 | C22 | C21 | 177.4° | 179.7° |
| C16 | C17 | C19 | C20 | 1.4° | 0.1° |
| C17 | C16 | C22 | CL2 | 178.4° | 179.8° |
| C17 | C16 | C22 | C21 | 2.0° | 0.5° |
| C17 | C16 | N3 | H11 | 54.1° | 66.0° |
| C16 | C17 | C18 | H15 | 92.8° | 89.9° |
| C16 | C17 | C18 | H16 | 147.2° | 150.0° |
| C16 | C17 | C18 | H17 | 27.2° | 30.1° |
| C16 | C17 | C19 | H18 | 178.6° | 180.0° |
| C19 | C17 | C16 | C22 | 3.0° | 0.2° |
| C17 | C19 | C20 | H18 | 180.0° | 180.0° |
| C17 | C19 | C20 | C21 | 1.2° | 0.0° |
| C19 | C17 | C18 | H15 | 92.8° | 90.0° |
| C19 | C17 | C18 | H16 | 27.1° | 30.1° |
| C19 | C17 | C18 | H17 | 147.1° | 150.0° |
| C17 | C19 | C20 | H19 | 178.8° | 180.0° |
| C16 | C22 | CL2 | C21 | 176.5° | 179.7° |
| C16 | C22 | C21 | C20 | 0.7° | 0.5° |
| C22 | C16 | N3 | H11 | 130.5° | 114.2° |
| C16 | C22 | C21 | H20 | 179.3° | 179.6° |
| C19 | C20 | C21 | C22 | 2.3° | 0.3° |
| C19 | C20 | C21 | H19 | 180.0° | 180.0° |
| C19 | C20 | C21 | H20 | 177.7° | 179.9° |
| CL2 | C22 | C21 | C20 | 175.6° | 179.7° |
| CL2 | C22 | C21 | H20 | 4.4° | 0.1° |
| C22 | C21 | C20 | H20 | 180.0° | 179.8° |
| C22 | C21 | C20 | H19 | 177.7° | 179.7° |
| C21 | C20 | C19 | H18 | 178.8° | 180.0° |
| H1 | C4 | C3 | H10 | 0.7° | 0.2° |
| H2 | C14 | C13 | H8 | 0.3° | 0.3° |
| H3 | C8 | C9 | H4 | 0.7° | 0.0° |
| H5 | C12 | H6 | CL1 | 115.7° | 120.0° |
| H12 | C1 | H13 | H14 | 120.0° | 120.1° |
| H15 | C18 | H16 | H17 | 120.0° | 120.0° |
| H18 | C19 | C20 | H19 | 1.2° | 0.0° |
| H19 | C20 | C21 | H20 | 2.3° | 0.1° |
