A1I0Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| N2 | C15 | sing | 1.35Å | 1.33Å | |
| N2 | C14 | sing | 1.46Å | 1.46Å | |
| C15 | O1 | doub | 1.21Å | 1.24Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.48Å | |
| C20 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N4 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.42Å | Aromatic |
| N4 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| N4 | C23 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.38Å | |
| C22 | C23 | doub | 1.35Å | 1.35Å | Aromatic |
| CL1 | C6 | sing | 1.74Å | 1.73Å | |
| N1 | C7 | sing | 1.40Å | 1.41Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.56Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | CL2 | sing | 1.80Å | 2.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | N2 | 116.9° | 120.0° |
| C16 | C15 | O1 | 119.7° | 120.0° |
| C15 | C16 | H13 | 110.4° | 109.5° |
| C15 | C16 | H14 | 110.4° | 109.5° |
| C15 | C16 | CL2 | 105.8° | 109.5° |
| C15 | N2 | C14 | 124.6° | 120.0° |
| N2 | C15 | O1 | 123.5° | 120.0° |
| C15 | N2 | H8 | 117.7° | 120.0° |
| N2 | C14 | C13 | 111.8° | 109.5° |
| N2 | C14 | H2 | 108.9° | 109.5° |
| N2 | C14 | H3 | 108.9° | 109.5° |
| C14 | N2 | H8 | 117.7° | 120.0° |
| C14 | C13 | C12 | 121.5° | 119.9° |
| C14 | C13 | C17 | 120.5° | 119.9° |
| C13 | C14 | H2 | 108.9° | 109.5° |
| C13 | C14 | H3 | 108.9° | 109.4° |
| C12 | C13 | C17 | 118.0° | 120.3° |
| C13 | C12 | C11 | 120.6° | 120.2° |
| C13 | C12 | H6 | 119.7° | 119.9° |
| C13 | C17 | C18 | 121.4° | 120.2° |
| C13 | C17 | H16 | 119.3° | 119.9° |
| C12 | C11 | C10 | 121.5° | 119.8° |
| C12 | C11 | H5 | 119.2° | 120.1° |
| C11 | C12 | H6 | 119.7° | 119.9° |
| C17 | C18 | C10 | 120.9° | 119.8° |
| C18 | C17 | H16 | 119.3° | 119.9° |
| C17 | C18 | H17 | 119.6° | 120.1° |
| C11 | C10 | C18 | 117.6° | 119.8° |
| C11 | C10 | C9 | 121.9° | 120.1° |
| C10 | C11 | H5 | 119.2° | 120.1° |
| C18 | C10 | C9 | 120.5° | 120.1° |
| C10 | C18 | H17 | 119.6° | 120.1° |
| C9 | N3 | C19 | 106.7° | 109.3° |
| N3 | C9 | C10 | 120.2° | 126.0° |
| N3 | C9 | C8 | 109.9° | 108.0° |
| N3 | C19 | C20 | 130.8° | 131.9° |
| N3 | C19 | N4 | 110.4° | 108.5° |
| C10 | C9 | C8 | 129.8° | 125.9° |
| C19 | C20 | C21 | 119.2° | 119.3° |
| C20 | C19 | N4 | 118.8° | 119.5° |
| C19 | C20 | H18 | 120.4° | 120.3° |
| C20 | C21 | C22 | 119.9° | 119.8° |
| C21 | C20 | H18 | 120.4° | 120.3° |
| C20 | C21 | H19 | 120.0° | 120.1° |
| C9 | C8 | N4 | 105.5° | 106.8° |
| C9 | C8 | N1 | 130.9° | 126.7° |
| C19 | N4 | C8 | 107.4° | 107.3° |
| C19 | N4 | C23 | 122.3° | 120.3° |
| C21 | C22 | C23 | 121.0° | 120.3° |
| C22 | C21 | H19 | 120.0° | 120.1° |
| C21 | C22 | H20 | 119.5° | 119.8° |
| C8 | N4 | C23 | 130.3° | 132.4° |
| N4 | C8 | N1 | 123.4° | 126.6° |
| N4 | C23 | C22 | 118.7° | 120.6° |
| N4 | C23 | H21 | 120.6° | 119.7° |
| C8 | N1 | C7 | 122.1° | 120.1° |
| C8 | N1 | H7 | 119.0° | 120.0° |
| C23 | C22 | H20 | 119.5° | 119.8° |
| C22 | C23 | H21 | 120.7° | 119.7° |
| CL1 | C6 | C7 | 121.1° | 120.1° |
| CL1 | C6 | C5 | 117.9° | 120.0° |
| N1 | C7 | C6 | 119.5° | 120.1° |
| N1 | C7 | C2 | 121.0° | 120.1° |
| C7 | N1 | H7 | 119.0° | 119.9° |
| C7 | C6 | C5 | 121.0° | 119.9° |
| C6 | C7 | C2 | 119.5° | 119.9° |
| C6 | C5 | C4 | 119.8° | 120.1° |
| C6 | C5 | H4 | 120.1° | 120.0° |
| C7 | C2 | C1 | 123.4° | 120.0° |
| C7 | C2 | C3 | 118.2° | 120.0° |
| C5 | C4 | C3 | 119.8° | 120.2° |
| C5 | C4 | H1 | 120.1° | 119.9° |
| C4 | C5 | H4 | 120.1° | 119.9° |
| C1 | C2 | C3 | 118.4° | 120.0° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C3 | C4 | 121.6° | 120.1° |
| C2 | C3 | H9 | 119.2° | 120.0° |
| C3 | C4 | H1 | 120.1° | 119.9° |
| C4 | C3 | H9 | 119.2° | 119.9° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.4° |
| H10 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H13 | C16 | CL2 | 110.4° | 109.4° |
| H14 | C16 | CL2 | 110.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | N2 | O1 | 179.8° | 180.0° |
| C16 | C15 | N2 | C14 | 174.4° | 180.0° |
| C16 | C15 | N2 | H8 | 5.6° | 0.0° |
| C15 | C16 | H13 | H14 | 121.7° | 120.1° |
| C15 | C16 | H13 | CL2 | 116.6° | 120.0° |
| C15 | C16 | H14 | CL2 | 116.6° | 120.0° |
| C15 | N2 | C14 | H8 | 180.0° | 179.9° |
| C15 | N2 | C14 | C13 | 141.4° | 180.0° |
| C15 | N2 | C14 | H2 | 98.2° | 60.0° |
| C15 | N2 | C14 | H3 | 21.1° | 60.0° |
| N2 | C15 | C16 | H13 | 14.6° | 60.0° |
| N2 | C15 | C16 | H14 | 135.8° | 60.0° |
| N2 | C15 | C16 | CL2 | 104.8° | 180.0° |
| C14 | N2 | C15 | O1 | 5.4° | 0.0° |
| N2 | C14 | C13 | H2 | 120.3° | 120.0° |
| N2 | C14 | C13 | H3 | 120.3° | 120.0° |
| N2 | C14 | C13 | C12 | 147.8° | 90.0° |
| N2 | C14 | C13 | C17 | 31.3° | 90.0° |
| N2 | C14 | H2 | H3 | 118.9° | 120.0° |
| O1 | C15 | N2 | H8 | 174.6° | 179.9° |
| O1 | C15 | C16 | H13 | 165.2° | 120.0° |
| O1 | C15 | C16 | H14 | 44.0° | 119.9° |
| O1 | C15 | C16 | CL2 | 75.4° | 0.1° |
| C14 | C13 | C12 | C17 | 179.1° | 180.0° |
| C14 | C13 | C12 | C11 | 179.9° | 180.0° |
| C14 | C13 | C17 | C18 | 179.3° | 179.8° |
| C13 | C14 | H2 | H3 | 118.9° | 120.0° |
| C14 | C13 | C12 | H6 | 0.1° | 0.0° |
| C13 | C14 | N2 | H8 | 38.6° | 0.1° |
| C14 | C13 | C17 | H16 | 0.6° | 0.1° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C12 | C13 | C17 | C18 | 0.2° | 0.2° |
| C13 | C12 | C11 | C10 | 0.8° | 0.1° |
| C12 | C13 | C14 | H2 | 27.4° | 150.0° |
| C12 | C13 | C14 | H3 | 91.9° | 30.0° |
| C13 | C12 | C11 | H5 | 179.3° | 179.7° |
| C12 | C13 | C17 | H16 | 179.7° | 180.0° |
| C17 | C13 | C12 | C11 | 0.8° | 0.0° |
| C13 | C17 | C18 | H16 | 180.0° | 179.8° |
| C13 | C17 | C18 | C10 | 0.3° | 0.5° |
| C17 | C13 | C14 | H2 | 151.6° | 30.0° |
| C17 | C13 | C14 | H3 | 89.0° | 150.0° |
| C17 | C13 | C12 | H6 | 179.2° | 180.0° |
| C13 | C17 | C18 | H17 | 179.7° | 180.0° |
| C12 | C11 | C10 | H5 | 180.0° | 179.7° |
| C12 | C11 | C10 | C18 | 0.2° | 0.3° |
| C12 | C11 | C10 | C9 | 179.8° | 179.7° |
| C17 | C18 | C10 | C11 | 0.3° | 0.5° |
| C17 | C18 | C10 | H17 | 180.0° | 179.5° |
| C17 | C18 | C10 | C9 | 179.6° | 179.5° |
| C11 | C10 | C18 | C9 | 180.0° | 180.0° |
| C11 | C10 | C9 | N3 | 139.8° | 35.0° |
| C11 | C10 | C9 | C8 | 39.9° | 145.1° |
| C10 | C11 | C12 | H6 | 179.2° | 180.0° |
| C11 | C10 | C18 | H17 | 179.7° | 180.0° |
| C18 | C10 | C9 | N3 | 40.2° | 145.0° |
| C18 | C10 | C9 | C8 | 140.0° | 34.9° |
| C18 | C10 | C11 | H5 | 179.8° | 180.0° |
| C10 | C18 | C17 | H16 | 179.7° | 179.7° |
| N3 | C9 | C10 | C8 | 179.7° | 180.0° |
| C9 | N3 | C19 | C20 | 179.6° | 180.0° |
| C9 | N3 | C19 | N4 | 0.4° | 0.3° |
| N3 | C9 | C8 | N4 | 0.5° | 0.2° |
| N3 | C9 | C8 | N1 | 176.3° | 180.0° |
| C19 | N3 | C9 | C10 | 179.3° | 180.0° |
| N3 | C19 | C20 | N4 | 180.0° | 179.7° |
| N3 | C19 | C20 | C21 | 179.8° | 180.0° |
| C19 | N3 | C9 | C8 | 0.5° | 0.1° |
| N3 | C19 | N4 | C8 | 0.1° | 0.4° |
| N3 | C19 | N4 | C23 | 179.4° | 179.7° |
| N3 | C19 | C20 | H18 | 0.3° | 0.0° |
| C10 | C9 | C8 | N4 | 179.3° | 179.8° |
| C10 | C9 | C8 | N1 | 4.0° | 0.0° |
| C9 | C10 | C11 | H5 | 0.1° | 0.1° |
| C9 | C10 | C18 | H17 | 0.4° | 0.0° |
| C19 | C20 | C21 | H18 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.7° | 0.0° |
| C20 | C19 | N4 | C8 | 179.9° | 179.8° |
| C20 | C19 | N4 | C23 | 0.7° | 0.5° |
| C19 | C20 | C21 | H19 | 179.3° | 179.9° |
| C21 | C20 | C19 | N4 | 0.3° | 0.3° |
| C20 | C21 | C22 | H19 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.4° | 0.1° |
| C20 | C21 | C22 | H20 | 178.6° | 179.9° |
| C9 | C8 | N4 | C19 | 0.2° | 0.3° |
| C9 | C8 | N4 | N1 | 177.0° | 179.8° |
| C9 | C8 | N4 | C23 | 179.6° | 179.5° |
| C9 | C8 | N1 | C7 | 44.5° | 122.9° |
| C9 | C8 | N1 | H7 | 135.4° | 57.0° |
| C19 | N4 | C8 | C23 | 179.4° | 179.2° |
| C19 | N4 | C8 | N1 | 176.8° | 179.8° |
| C19 | N4 | C23 | C22 | 0.0° | 0.6° |
| N4 | C19 | C20 | H18 | 179.7° | 179.7° |
| C19 | N4 | C23 | H21 | 180.0° | 179.8° |
| C21 | C22 | C23 | N4 | 1.0° | 0.3° |
| C21 | C22 | C23 | H20 | 180.0° | 180.0° |
| C22 | C21 | C20 | H18 | 179.3° | 179.9° |
| C21 | C22 | C23 | H21 | 179.0° | 180.0° |
| C8 | N4 | C23 | C22 | 179.3° | 179.7° |
| N4 | C8 | N1 | C7 | 131.7° | 57.3° |
| N4 | C8 | N1 | H7 | 48.4° | 122.8° |
| C8 | N4 | C23 | H21 | 0.7° | 0.7° |
| C23 | N4 | C8 | N1 | 2.6° | 0.7° |
| N4 | C23 | C22 | H21 | 180.0° | 179.7° |
| N4 | C23 | C22 | H20 | 179.0° | 179.7° |
| C8 | N1 | C7 | H7 | 180.0° | 179.9° |
| C8 | N1 | C7 | C6 | 132.2° | 67.2° |
| C8 | N1 | C7 | C2 | 45.9° | 112.7° |
| C23 | C22 | C21 | H19 | 178.6° | 180.0° |
| CL1 | C6 | C7 | N1 | 1.1° | 0.1° |
| CL1 | C6 | C7 | C5 | 179.8° | 180.0° |
| CL1 | C6 | C7 | C2 | 179.2° | 180.0° |
| CL1 | C6 | C5 | C4 | 178.8° | 180.0° |
| CL1 | C6 | C5 | H4 | 1.3° | 0.0° |
| N1 | C7 | C6 | C2 | 178.1° | 179.9° |
| N1 | C7 | C6 | C5 | 179.1° | 179.9° |
| N1 | C7 | C2 | C1 | 3.9° | 0.1° |
| N1 | C7 | C2 | C3 | 178.6° | 180.0° |
| C7 | C6 | C5 | C4 | 1.4° | 0.0° |
| C6 | C7 | C2 | C1 | 178.0° | 180.0° |
| C6 | C7 | C2 | C3 | 0.6° | 0.1° |
| C7 | C6 | C5 | H4 | 178.6° | 180.0° |
| C6 | C7 | N1 | H7 | 47.7° | 112.7° |
| C5 | C6 | C7 | C2 | 1.0° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.4° | 0.0° |
| C6 | C5 | C4 | H1 | 178.6° | 179.8° |
| C7 | C2 | C1 | C3 | 177.4° | 179.9° |
| C7 | C2 | C3 | C4 | 0.6° | 0.1° |
| C2 | C7 | N1 | H7 | 134.2° | 67.4° |
| C7 | C2 | C3 | H9 | 179.4° | 179.7° |
| C7 | C2 | C1 | H10 | 88.6° | 90.0° |
| C7 | C2 | C1 | H11 | 151.4° | 150.0° |
| C7 | C2 | C1 | H12 | 31.4° | 30.0° |
| C5 | C4 | C3 | C2 | 1.0° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | H9 | 179.0° | 179.7° |
| C1 | C2 | C3 | C4 | 178.1° | 179.9° |
| C1 | C2 | C3 | H9 | 1.8° | 0.4° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C3 | C4 | H9 | 180.0° | 179.6° |
| C2 | C3 | C4 | H1 | 179.0° | 179.7° |
| C3 | C2 | C1 | H10 | 88.8° | 90.0° |
| C3 | C2 | C1 | H11 | 31.2° | 29.9° |
| C3 | C2 | C1 | H12 | 151.2° | 150.0° |
| C3 | C4 | C5 | H4 | 178.6° | 180.0° |
| H1 | C4 | C5 | H4 | 1.4° | 0.2° |
| H1 | C4 | C3 | H9 | 1.0° | 0.1° |
| H2 | C14 | N2 | H8 | 81.8° | 120.0° |
| H3 | C14 | N2 | H8 | 158.9° | 120.0° |
| H5 | C11 | C12 | H6 | 0.7° | 0.3° |
| H10 | C1 | H11 | H12 | 119.9° | 119.9° |
| H13 | C16 | H14 | CL2 | 121.7° | 119.9° |
| H16 | C17 | C18 | H17 | 0.3° | 0.2° |
| H18 | C20 | C21 | H19 | 0.7° | 0.0° |
| H19 | C21 | C22 | H20 | 1.4° | 0.0° |
| H20 | C22 | C23 | H21 | 1.0° | 0.0° |
