A1D5J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.32Å | Aromatic |
| C22 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.34Å | |
| O1 | C6 | sing | 1.43Å | 1.44Å | |
| O3 | C7 | doub | 1.21Å | 1.25Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.58Å | |
| C7 | O2 | sing | 1.34Å | 1.25Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.54Å | |
| C9 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C15 | sing | 1.51Å | 1.53Å | |
| C8 | O4 | sing | 1.43Å | 1.42Å | |
| C15 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | O4 | sing | 1.43Å | 1.42Å | |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.7° | 120.4° |
| C1 | C2 | N2 | 116.6° | 120.3° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 117.0° | 118.5° |
| C3 | C2 | N2 | 121.7° | 119.2° |
| C2 | C3 | H20 | 121.5° | 120.8° |
| C3 | C4 | C22 | 121.7° | 120.4° |
| C3 | C4 | N1 | 121.7° | 119.2° |
| C4 | C3 | H20 | 121.5° | 120.7° |
| C2 | N2 | C5 | 117.3° | 120.7° |
| C22 | C4 | N1 | 116.6° | 120.4° |
| C4 | C22 | H17 | 109.5° | 109.4° |
| C4 | C22 | H18 | 109.5° | 109.5° |
| C4 | C22 | H19 | 109.5° | 109.5° |
| C4 | N1 | C5 | 117.2° | 120.8° |
| N2 | C5 | N1 | 125.1° | 121.6° |
| N2 | C5 | O1 | 116.9° | 119.2° |
| N1 | C5 | O1 | 118.0° | 119.2° |
| C5 | O1 | C6 | 117.8° | 117.0° |
| O1 | C6 | C7 | 110.7° | 109.5° |
| O1 | C6 | C8 | 111.0° | 109.5° |
| O1 | C6 | H21 | 108.5° | 109.5° |
| O3 | C7 | C6 | 118.6° | 120.0° |
| O3 | C7 | O2 | 122.5° | 120.0° |
| C7 | C6 | C8 | 112.3° | 109.5° |
| C6 | C7 | O2 | 118.8° | 120.0° |
| C7 | C6 | H21 | 107.4° | 109.5° |
| C6 | C8 | C9 | 111.5° | 109.5° |
| C6 | C8 | C15 | 111.7° | 109.5° |
| C6 | C8 | O4 | 108.5° | 109.5° |
| C8 | C6 | H21 | 106.8° | 109.5° |
| C7 | O2 | H22 | 109.5° | 117.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | C9 | 120.9° | 120.0° |
| C11 | C10 | H4 | 119.6° | 120.0° |
| C10 | C11 | H5 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | H5 | 119.9° | 120.0° |
| C11 | C12 | H6 | 120.0° | 120.0° |
| C10 | C9 | C8 | 121.8° | 120.0° |
| C10 | C9 | C14 | 117.8° | 120.0° |
| C9 | C10 | H4 | 119.6° | 120.0° |
| C17 | C16 | C15 | 120.8° | 119.9° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C17 | C16 | H9 | 119.6° | 120.1° |
| C16 | C17 | H10 | 119.9° | 119.9° |
| C16 | C15 | C8 | 122.2° | 120.0° |
| C16 | C15 | C20 | 117.8° | 120.0° |
| C15 | C16 | H9 | 119.6° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C18 | C17 | H10 | 119.9° | 120.0° |
| C17 | C18 | H11 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C13 | C12 | H6 | 120.0° | 120.0° |
| C12 | C13 | H7 | 119.9° | 120.0° |
| C8 | C9 | C14 | 120.5° | 119.9° |
| C9 | C8 | C15 | 109.1° | 109.4° |
| C9 | C8 | O4 | 109.0° | 109.4° |
| C9 | C14 | C13 | 120.8° | 120.0° |
| C9 | C14 | H8 | 119.6° | 120.0° |
| C15 | C8 | O4 | 107.1° | 109.4° |
| C8 | C15 | C20 | 120.0° | 120.0° |
| C8 | O4 | C21 | 116.9° | 114.0° |
| C15 | C20 | C19 | 120.9° | 120.0° |
| C15 | C20 | H13 | 119.6° | 120.0° |
| C14 | C13 | H7 | 119.8° | 120.0° |
| C13 | C14 | H8 | 119.6° | 120.0° |
| O4 | C21 | H14 | 109.5° | 109.5° |
| O4 | C21 | H15 | 109.5° | 109.5° |
| O4 | C21 | H16 | 109.5° | 109.5° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C19 | C18 | H11 | 119.9° | 120.0° |
| C18 | C19 | H12 | 119.9° | 120.0° |
| C20 | C19 | H12 | 119.9° | 120.0° |
| C19 | C20 | H13 | 119.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H16 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.4° | 109.4° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H19 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | N2 | C5 | 179.9° | 179.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H20 | 0.0° | 0.1° |
| C2 | C3 | C4 | H20 | 180.0° | 179.9° |
| C2 | C3 | C4 | C22 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 0.0° | 0.1° |
| C3 | C2 | N2 | C5 | 0.1° | 0.4° |
| C3 | C2 | C1 | H1 | 180.0° | 89.8° |
| C3 | C2 | C1 | H2 | 60.0° | 30.2° |
| C3 | C2 | C1 | H3 | 60.0° | 150.2° |
| C4 | C3 | C2 | N2 | 0.0° | 0.1° |
| C3 | C4 | C22 | N1 | 180.0° | 180.0° |
| C3 | C4 | N1 | C5 | 0.0° | 0.0° |
| C3 | C4 | C22 | H17 | 180.0° | 90.1° |
| C3 | C4 | C22 | H18 | 60.0° | 150.0° |
| C3 | C4 | C22 | H19 | 60.0° | 30.0° |
| C2 | N2 | C5 | N1 | 0.1° | 0.5° |
| C2 | N2 | C5 | O1 | 180.0° | 179.7° |
| N2 | C2 | C1 | H1 | 0.0° | 90.1° |
| N2 | C2 | C1 | H2 | 120.0° | 150.0° |
| N2 | C2 | C1 | H3 | 120.0° | 29.9° |
| N2 | C2 | C3 | H20 | 180.0° | 179.8° |
| C22 | C4 | N1 | C5 | 180.0° | 179.9° |
| C4 | C22 | H17 | H18 | 120.0° | 120.0° |
| C4 | C22 | H17 | H19 | 120.0° | 120.0° |
| C4 | C22 | H18 | H19 | 120.0° | 120.0° |
| C22 | C4 | C3 | H20 | 0.0° | 0.1° |
| C4 | N1 | C5 | N2 | 0.0° | 0.3° |
| C4 | N1 | C5 | O1 | 180.0° | 180.0° |
| N1 | C4 | C22 | H17 | 0.0° | 90.0° |
| N1 | C4 | C22 | H18 | 120.0° | 30.0° |
| N1 | C4 | C22 | H19 | 120.0° | 150.0° |
| N1 | C4 | C3 | H20 | 180.0° | 180.0° |
| N2 | C5 | N1 | O1 | 179.9° | 179.7° |
| N2 | C5 | O1 | C6 | 176.7° | 0.2° |
| N1 | C5 | O1 | C6 | 3.2° | 180.0° |
| C5 | O1 | C6 | C7 | 75.8° | 90.0° |
| C5 | O1 | C6 | C8 | 158.8° | 150.0° |
| C5 | O1 | C6 | H21 | 41.7° | 30.0° |
| O1 | C6 | C7 | O3 | 3.5° | 10.5° |
| O1 | C6 | C7 | C8 | 124.7° | 120.0° |
| O1 | C6 | C7 | H21 | 118.2° | 120.0° |
| O1 | C6 | C8 | H21 | 118.0° | 120.0° |
| O1 | C6 | C7 | O2 | 176.9° | 169.5° |
| O1 | C6 | C8 | C9 | 51.6° | 173.5° |
| O1 | C6 | C8 | C15 | 70.7° | 53.5° |
| O1 | C6 | C8 | O4 | 171.6° | 66.6° |
| O3 | C7 | C6 | O2 | 179.7° | 180.0° |
| O3 | C7 | C6 | C8 | 121.2° | 109.6° |
| O3 | C7 | C6 | H21 | 121.7° | 130.5° |
| O3 | C7 | O2 | H22 | 0.0° | 0.0° |
| C7 | C6 | C8 | H21 | 117.5° | 120.0° |
| C7 | C6 | C8 | C9 | 176.1° | 66.5° |
| C7 | C6 | C8 | C15 | 53.8° | 173.5° |
| C7 | C6 | C8 | O4 | 63.9° | 53.5° |
| C6 | C7 | O2 | H22 | 179.7° | 179.9° |
| C8 | C6 | C7 | O2 | 58.5° | 70.4° |
| C6 | C8 | C9 | C10 | 21.3° | 150.0° |
| C6 | C8 | C15 | C16 | 40.2° | 29.7° |
| C6 | C8 | C9 | C15 | 123.8° | 120.1° |
| C6 | C8 | C9 | O4 | 119.7° | 120.0° |
| C6 | C8 | C9 | C14 | 158.9° | 29.7° |
| C6 | C8 | C15 | O4 | 118.6° | 120.0° |
| C6 | C8 | C15 | C20 | 139.0° | 149.9° |
| C6 | C8 | O4 | C21 | 56.4° | 61.2° |
| O2 | C7 | C6 | H21 | 58.7° | 49.5° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | H4 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C9 | C8 | 179.9° | 179.7° |
| C11 | C10 | C9 | C14 | 0.3° | 0.1° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.1° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C12 | C11 | C10 | H4 | 179.8° | 179.7° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | C14 | 179.7° | 179.7° |
| C10 | C9 | C8 | C15 | 145.1° | 90.0° |
| C10 | C9 | C8 | O4 | 98.4° | 29.9° |
| C10 | C9 | C14 | C13 | 0.3° | 0.0° |
| C9 | C10 | C11 | H5 | 179.8° | 180.0° |
| C10 | C9 | C14 | H8 | 179.7° | 180.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C17 | C16 | C15 | C8 | 179.9° | 179.7° |
| C17 | C16 | C15 | C20 | 0.7° | 0.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C16 | C15 | C8 | C9 | 83.4° | 90.3° |
| C16 | C15 | C8 | C20 | 179.3° | 179.7° |
| C16 | C15 | C8 | O4 | 158.8° | 149.7° |
| C16 | C15 | C20 | C19 | 0.6° | 0.0° |
| C15 | C16 | C17 | H10 | 179.6° | 179.9° |
| C16 | C15 | C20 | H13 | 179.4° | 180.0° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C16 | H9 | 179.6° | 180.0° |
| C17 | C18 | C19 | H12 | 179.9° | 179.9° |
| C12 | C13 | C14 | C9 | 0.1° | 0.1° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | H8 | 179.9° | 180.0° |
| C9 | C8 | C15 | O4 | 117.7° | 119.9° |
| C9 | C8 | C15 | C20 | 97.3° | 90.0° |
| C8 | C9 | C14 | C13 | 180.0° | 179.7° |
| C9 | C8 | O4 | C21 | 65.1° | 178.8° |
| C8 | C9 | C10 | H4 | 0.1° | 0.0° |
| C8 | C9 | C14 | H8 | 0.0° | 0.3° |
| C9 | C8 | C6 | H21 | 66.4° | 53.5° |
| C14 | C9 | C8 | C15 | 35.2° | 90.3° |
| C14 | C9 | C8 | O4 | 81.4° | 149.7° |
| C9 | C14 | C13 | H8 | 180.0° | 180.0° |
| C14 | C9 | C10 | H4 | 179.7° | 179.7° |
| C9 | C14 | C13 | H7 | 179.9° | 180.0° |
| C15 | C8 | O4 | C21 | 177.1° | 58.8° |
| C8 | C15 | C20 | C19 | 179.9° | 179.7° |
| C8 | C15 | C16 | H9 | 0.1° | 0.3° |
| C8 | C15 | C20 | H13 | 0.1° | 0.3° |
| C15 | C8 | C6 | H21 | 171.3° | 66.5° |
| O4 | C8 | C15 | C20 | 20.4° | 29.9° |
| C8 | O4 | C21 | H14 | 180.0° | 51.0° |
| C8 | O4 | C21 | H15 | 60.0° | 69.1° |
| C8 | O4 | C21 | H16 | 60.0° | 171.0° |
| O4 | C8 | C6 | H21 | 53.5° | 173.5° |
| C15 | C20 | C19 | C18 | 0.2° | 0.0° |
| C15 | C20 | C19 | H13 | 180.0° | 180.0° |
| C20 | C15 | C16 | H9 | 179.4° | 179.9° |
| C15 | C20 | C19 | H12 | 179.8° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| O4 | C21 | H14 | H15 | 120.0° | 120.0° |
| O4 | C21 | H14 | H16 | 120.0° | 120.0° |
| O4 | C21 | H15 | H16 | 120.0° | 120.0° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C18 | C19 | C20 | H13 | 179.8° | 180.0° |
| C20 | C19 | C18 | H11 | 179.9° | 179.9° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H4 | C10 | C11 | H5 | 0.2° | 0.2° |
| H5 | C11 | C12 | H6 | 0.0° | 0.1° |
| H6 | C12 | C13 | H7 | 0.0° | 0.0° |
| H7 | C13 | C14 | H8 | 0.1° | 0.1° |
| H9 | C16 | C17 | H10 | 0.4° | 0.1° |
| H10 | C17 | C18 | H11 | 0.0° | 0.0° |
| H11 | C18 | C19 | H12 | 0.1° | 0.1° |
| H12 | C19 | C20 | H13 | 0.2° | 0.1° |
| H14 | C21 | H15 | H16 | 120.0° | 120.0° |
| H17 | C22 | H18 | H19 | 120.0° | 120.0° |
