A1ICG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C5 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | O1 | sing | 1.35Å | 1.39Å | |
| C2 | C7 | sing | 1.46Å | 1.48Å | |
| O1 | C9 | sing | 1.34Å | 1.38Å | |
| C11 | C7 | sing | 1.51Å | 1.52Å | |
| C11 | N1 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | doub | 1.36Å | 1.34Å | |
| C9 | C8 | sing | 1.41Å | 1.45Å | |
| C9 | O3 | doub | 1.22Å | 1.23Å | |
| C12 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| N2 | C14 | sing | 1.35Å | 1.34Å | |
| N2 | C15 | sing | 1.40Å | 1.39Å | |
| C14 | O4 | doub | 1.21Å | 1.22Å | |
| C15 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | BR | sing | 1.89Å | 1.89Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C5 | C6 | 117.9° | 119.7° |
| O2 | C5 | C4 | 121.7° | 119.8° |
| C5 | O2 | H4 | 109.5° | 113.9° |
| C6 | C5 | C4 | 120.4° | 120.5° |
| C5 | C6 | C1 | 120.5° | 120.4° |
| C5 | C6 | H2 | 119.7° | 119.8° |
| C5 | C4 | C10 | 120.1° | 120.1° |
| C5 | C4 | C3 | 119.1° | 119.8° |
| C6 | C1 | C2 | 120.2° | 119.8° |
| C1 | C6 | H2 | 119.7° | 119.8° |
| C6 | C1 | H1 | 119.9° | 120.1° |
| C10 | C4 | C3 | 120.8° | 120.1° |
| C4 | C10 | H7 | 109.5° | 109.5° |
| C4 | C10 | H5 | 109.5° | 109.5° |
| C4 | C10 | H6 | 109.5° | 109.5° |
| C4 | C3 | C2 | 120.2° | 119.4° |
| C4 | C3 | O1 | 119.1° | 120.7° |
| C1 | C2 | C3 | 119.6° | 120.1° |
| C1 | C2 | C7 | 123.0° | 121.0° |
| C2 | C1 | H1 | 119.9° | 120.1° |
| C2 | C3 | O1 | 120.7° | 119.9° |
| C3 | C2 | C7 | 117.4° | 118.9° |
| C3 | O1 | C9 | 122.2° | 121.5° |
| C2 | C7 | C11 | 116.8° | 120.9° |
| C2 | C7 | C8 | 120.5° | 118.2° |
| O1 | C9 | C8 | 117.9° | 121.7° |
| O1 | C9 | O3 | 116.7° | 119.2° |
| C7 | C11 | N1 | 123.3° | 109.5° |
| C11 | C7 | C8 | 122.5° | 120.9° |
| C7 | C11 | H9 | 105.9° | 109.5° |
| C7 | C11 | H8 | 105.9° | 109.5° |
| C11 | N1 | C12 | 111.3° | 111.0° |
| C11 | N1 | C13 | 110.0° | 111.1° |
| N1 | C11 | H9 | 105.9° | 109.5° |
| N1 | C11 | H8 | 105.9° | 109.4° |
| C7 | C8 | C9 | 121.3° | 119.8° |
| C7 | C8 | H3 | 119.3° | 120.1° |
| C8 | C9 | O3 | 125.4° | 119.1° |
| C9 | C8 | H3 | 119.4° | 120.1° |
| C12 | N1 | C13 | 115.3° | 111.0° |
| N1 | C12 | H11 | 109.5° | 109.5° |
| N1 | C12 | H12 | 109.5° | 109.5° |
| N1 | C12 | H10 | 109.5° | 109.5° |
| N1 | C13 | C14 | 108.6° | 109.5° |
| N1 | C13 | H13 | 109.7° | 109.4° |
| N1 | C13 | H14 | 109.7° | 109.4° |
| C13 | C14 | N2 | 113.2° | 120.0° |
| C13 | C14 | O4 | 120.8° | 120.0° |
| C14 | C13 | H13 | 109.7° | 109.5° |
| C14 | C13 | H14 | 109.7° | 109.5° |
| C21 | C20 | C15 | 123.6° | 120.1° |
| C21 | C20 | C19 | 117.5° | 120.0° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H19 | 109.4° | 109.6° |
| C20 | C21 | H20 | 109.5° | 109.5° |
| C14 | N2 | C15 | 129.0° | 120.0° |
| N2 | C14 | O4 | 126.0° | 120.0° |
| C14 | N2 | H15 | 115.5° | 120.0° |
| N2 | C15 | C20 | 121.5° | 120.0° |
| N2 | C15 | C16 | 117.7° | 120.1° |
| C15 | N2 | H15 | 115.5° | 120.0° |
| C20 | C15 | C16 | 120.8° | 119.9° |
| C15 | C20 | C19 | 118.9° | 119.9° |
| C15 | C16 | C17 | 119.5° | 120.0° |
| C15 | C16 | H16 | 120.2° | 120.1° |
| C20 | C19 | C18 | 120.2° | 120.1° |
| C20 | C19 | H18 | 119.9° | 119.9° |
| C16 | C17 | C18 | 119.1° | 120.0° |
| C16 | C17 | H17 | 120.4° | 120.0° |
| C17 | C16 | H16 | 120.2° | 120.0° |
| C19 | C18 | C17 | 121.5° | 120.1° |
| C19 | C18 | BR | 116.5° | 120.0° |
| C18 | C19 | H18 | 119.9° | 120.0° |
| C17 | C18 | BR | 122.0° | 119.9° |
| C18 | C17 | H17 | 120.5° | 119.9° |
| H7 | C10 | H5 | 109.4° | 109.4° |
| H7 | C10 | H6 | 109.4° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H21 | C21 | H19 | 109.4° | 109.5° |
| H21 | C21 | H20 | 109.5° | 109.4° |
| H19 | C21 | H20 | 109.5° | 109.4° |
| H9 | C11 | H8 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H11 | C12 | H10 | 109.5° | 109.5° |
| H12 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C5 | C6 | C4 | 179.7° | 180.0° |
| O2 | C5 | C6 | C1 | 179.9° | 180.0° |
| O2 | C5 | C4 | C10 | 0.7° | 0.2° |
| O2 | C5 | C4 | C3 | 179.6° | 180.0° |
| O2 | C5 | C6 | H2 | 0.1° | 0.0° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C10 | 179.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C5 | C6 | C1 | H1 | 179.6° | 179.9° |
| C6 | C5 | O2 | H4 | 180.0° | 90.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C5 | C4 | C10 | C3 | 178.9° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | O1 | 179.6° | 180.0° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C5 | C4 | C10 | H7 | 89.5° | 90.2° |
| C5 | C4 | C10 | H5 | 150.5° | 29.7° |
| C5 | C4 | C10 | H6 | 30.5° | 149.7° |
| C4 | C5 | O2 | H4 | 0.3° | 89.9° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | C7 | 179.5° | 180.0° |
| C10 | C4 | C3 | C2 | 179.0° | 179.7° |
| C10 | C4 | C3 | O1 | 0.7° | 0.3° |
| C4 | C10 | H7 | H5 | 120.0° | 120.0° |
| C4 | C10 | H7 | H6 | 120.0° | 120.0° |
| C4 | C10 | H5 | H6 | 120.0° | 120.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | O1 | 179.7° | 180.0° |
| C4 | C3 | C2 | C7 | 179.3° | 180.0° |
| C4 | C3 | O1 | C9 | 179.6° | 180.0° |
| C3 | C4 | C10 | H7 | 89.5° | 90.0° |
| C3 | C4 | C10 | H5 | 30.5° | 150.0° |
| C3 | C4 | C10 | H6 | 150.5° | 30.0° |
| C1 | C2 | C3 | C7 | 179.2° | 180.0° |
| C1 | C2 | C3 | O1 | 179.8° | 180.0° |
| C1 | C2 | C7 | C11 | 3.5° | 0.0° |
| C1 | C2 | C7 | C8 | 179.4° | 180.0° |
| C2 | C1 | C6 | H2 | 179.6° | 180.0° |
| C2 | C3 | O1 | C9 | 0.6° | 0.1° |
| C3 | C2 | C7 | C11 | 177.4° | 180.0° |
| C3 | C2 | C7 | C8 | 1.4° | 0.0° |
| C3 | C2 | C1 | H1 | 179.6° | 179.9° |
| O1 | C3 | C2 | C7 | 1.0° | 0.0° |
| C3 | O1 | C9 | C8 | 0.6° | 0.1° |
| C3 | O1 | C9 | O3 | 179.9° | 180.0° |
| C2 | C7 | C11 | C8 | 175.8° | 179.9° |
| C2 | C7 | C11 | N1 | 76.2° | 85.0° |
| C2 | C7 | C8 | C9 | 1.5° | 0.1° |
| C2 | C7 | C8 | H3 | 178.5° | 179.9° |
| C7 | C2 | C1 | H1 | 0.5° | 0.1° |
| C2 | C7 | C11 | H9 | 161.9° | 154.9° |
| C2 | C7 | C11 | H8 | 45.7° | 34.9° |
| O1 | C9 | C8 | C7 | 1.1° | 0.1° |
| O1 | C9 | C8 | O3 | 179.5° | 179.9° |
| O1 | C9 | C8 | H3 | 178.9° | 179.9° |
| C7 | C11 | N1 | H9 | 121.9° | 120.1° |
| C7 | C11 | N1 | H8 | 121.9° | 120.0° |
| C11 | C7 | C8 | C9 | 177.2° | 180.0° |
| C7 | C11 | N1 | C12 | 174.2° | 66.1° |
| C7 | C11 | N1 | C13 | 56.8° | 170.0° |
| C11 | C7 | C8 | H3 | 2.8° | 0.0° |
| C7 | C11 | H9 | H8 | 113.8° | 120.0° |
| N1 | C11 | C7 | C8 | 108.0° | 95.0° |
| C11 | N1 | C12 | C13 | 126.1° | 124.0° |
| C11 | N1 | C13 | C14 | 151.4° | 170.0° |
| C11 | N1 | C13 | H13 | 31.5° | 49.9° |
| C11 | N1 | C13 | H14 | 88.8° | 70.0° |
| N1 | C11 | H9 | H8 | 113.7° | 119.9° |
| C11 | N1 | C12 | H11 | 180.0° | 63.9° |
| C11 | N1 | C12 | H12 | 60.0° | 56.0° |
| C11 | N1 | C12 | H10 | 60.0° | 176.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | O3 | 179.5° | 180.0° |
| C8 | C7 | C11 | H9 | 13.9° | 25.0° |
| C8 | C7 | C11 | H8 | 130.1° | 145.0° |
| O3 | C9 | C8 | H3 | 0.5° | 0.0° |
| C12 | N1 | C13 | C14 | 81.8° | 66.0° |
| C12 | N1 | C13 | H13 | 158.3° | 174.0° |
| C12 | N1 | C13 | H14 | 38.0° | 54.0° |
| C12 | N1 | C11 | H9 | 63.9° | 54.0° |
| C12 | N1 | C11 | H8 | 52.3° | 174.0° |
| N1 | C12 | H11 | H12 | 120.0° | 120.0° |
| N1 | C12 | H11 | H10 | 120.0° | 120.1° |
| N1 | C12 | H12 | H10 | 120.0° | 120.1° |
| N1 | C13 | C14 | H13 | 119.8° | 120.0° |
| N1 | C13 | C14 | H14 | 119.9° | 120.0° |
| N1 | C13 | C14 | N2 | 31.5° | 180.0° |
| N1 | C13 | C14 | O4 | 149.1° | 0.0° |
| N1 | C13 | H13 | H14 | 120.4° | 119.9° |
| C13 | N1 | C11 | H9 | 65.1° | 70.0° |
| C13 | N1 | C11 | H8 | 178.7° | 50.0° |
| C13 | N1 | C12 | H11 | 53.9° | 60.1° |
| C13 | N1 | C12 | H12 | 66.1° | 180.0° |
| C13 | N1 | C12 | H10 | 173.9° | 60.0° |
| C13 | C14 | N2 | O4 | 179.3° | 179.9° |
| C13 | C14 | N2 | C15 | 179.9° | 175.5° |
| C14 | C13 | H13 | H14 | 120.4° | 120.0° |
| C13 | C14 | N2 | H15 | 0.1° | 4.5° |
| C21 | C20 | C15 | N2 | 1.4° | 0.2° |
| C21 | C20 | C15 | C19 | 179.0° | 180.0° |
| C21 | C20 | C15 | C16 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 179.8° | 180.0° |
| C20 | C21 | H21 | H19 | 120.0° | 120.1° |
| C20 | C21 | H21 | H20 | 120.0° | 120.0° |
| C20 | C21 | H19 | H20 | 120.0° | 120.0° |
| C21 | C20 | C19 | H18 | 0.2° | 0.1° |
| C14 | N2 | C15 | H15 | 180.0° | 180.0° |
| C14 | N2 | C15 | C20 | 143.3° | 145.6° |
| C14 | N2 | C15 | C16 | 37.9° | 34.7° |
| N2 | C14 | C13 | H13 | 88.3° | 60.0° |
| N2 | C14 | C13 | H14 | 151.4° | 60.1° |
| C15 | N2 | C14 | O4 | 0.6° | 4.4° |
| N2 | C15 | C20 | C16 | 178.7° | 179.7° |
| N2 | C15 | C20 | C19 | 179.7° | 179.7° |
| N2 | C15 | C16 | C17 | 179.6° | 179.7° |
| N2 | C15 | C16 | H16 | 0.3° | 0.3° |
| O4 | C14 | C13 | H13 | 91.0° | 120.0° |
| O4 | C14 | C13 | H14 | 29.3° | 120.0° |
| O4 | C14 | N2 | H15 | 179.4° | 175.5° |
| C20 | C15 | C16 | C17 | 0.9° | 0.0° |
| C15 | C20 | C19 | C18 | 0.7° | 0.0° |
| C15 | C20 | C21 | H21 | 89.4° | 89.9° |
| C15 | C20 | C21 | H19 | 150.6° | 150.0° |
| C15 | C20 | C21 | H20 | 30.6° | 30.0° |
| C20 | C15 | C16 | H16 | 179.1° | 180.0° |
| C15 | C20 | C19 | H18 | 179.3° | 180.0° |
| C20 | C15 | N2 | H15 | 36.7° | 34.5° |
| C16 | C15 | C20 | C19 | 1.0° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| C16 | C15 | N2 | H15 | 142.1° | 145.3° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C20 | C19 | C18 | BR | 179.5° | 180.0° |
| C19 | C20 | C21 | H21 | 89.5° | 90.0° |
| C19 | C20 | C21 | H19 | 30.4° | 30.0° |
| C19 | C20 | C21 | H20 | 150.5° | 150.1° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | BR | 179.6° | 180.0° |
| C19 | C18 | C17 | BR | 179.9° | 180.0° |
| C19 | C18 | C17 | H17 | 179.7° | 180.0° |
| C18 | C17 | C16 | H16 | 179.4° | 180.0° |
| C17 | C18 | C19 | H18 | 179.6° | 180.0° |
| BR | C18 | C17 | H17 | 0.4° | 0.0° |
| BR | C18 | C19 | H18 | 0.5° | 0.0° |
| H2 | C6 | C1 | H1 | 0.4° | 0.1° |
| H7 | C10 | H5 | H6 | 119.9° | 119.9° |
| H17 | C17 | C16 | H16 | 0.6° | 0.0° |
| H21 | C21 | H19 | H20 | 120.0° | 119.9° |
| H11 | C12 | H12 | H10 | 120.0° | 120.0° |
