A1D6K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.31Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.52Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.52Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.31Å | Aromatic |
| C19 | O4 | sing | 1.43Å | 1.40Å | |
| C7 | C8 | doub | 1.38Å | 1.31Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.52Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.45Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| O4 | N1 | sing | 1.42Å | 1.41Å | |
| N1 | C2 | sing | 1.35Å | 1.45Å | |
| C2 | O2 | doub | 1.21Å | 1.18Å | |
| C2 | O1 | sing | 1.35Å | 1.39Å | |
| C9 | O3 | sing | 1.43Å | 1.40Å | |
| O1 | C1 | sing | 1.45Å | 1.39Å | |
| O3 | C10 | sing | 1.36Å | 1.40Å | |
| C10 | N2 | doub | 1.31Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.50Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.37Å | Aromatic |
| N3 | C11 | sing | 1.36Å | 1.32Å | Aromatic |
| N3 | C13 | sing | 1.40Å | 1.45Å | |
| C18 | C13 | doub | 1.39Å | 1.31Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.52Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.52Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.31Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.31Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.52Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.78Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.2° |
| C6 | C5 | H2 | 119.9° | 120.0° |
| C5 | C6 | H3 | 120.0° | 119.9° |
| C5 | C4 | C3 | 120.3° | 120.0° |
| C5 | C4 | H1 | 119.8° | 120.1° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.1° | 120.1° |
| C7 | C6 | H3 | 120.0° | 120.0° |
| C6 | C7 | H4 | 119.9° | 119.9° |
| C4 | C3 | C8 | 119.5° | 119.8° |
| C4 | C3 | N1 | 120.5° | 120.0° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C19 | O4 | N1 | 114.9° | 114.0° |
| O4 | C19 | H14 | 109.5° | 109.4° |
| O4 | C19 | H15 | 109.5° | 109.5° |
| O4 | C19 | H16 | 109.4° | 109.5° |
| C7 | C8 | C3 | 120.0° | 119.9° |
| C7 | C8 | C9 | 119.2° | 120.1° |
| C8 | C7 | H4 | 120.0° | 119.9° |
| C8 | C3 | N1 | 120.0° | 120.1° |
| C3 | C8 | C9 | 120.8° | 120.0° |
| C3 | N1 | O4 | 119.7° | 120.0° |
| C3 | N1 | C2 | 121.0° | 120.0° |
| C8 | C9 | O3 | 110.0° | 109.4° |
| C8 | C9 | H17 | 109.3° | 109.5° |
| C8 | C9 | H18 | 109.3° | 109.4° |
| O4 | N1 | C2 | 119.3° | 120.0° |
| N1 | C2 | O2 | 120.3° | 120.0° |
| N1 | C2 | O1 | 118.9° | 120.0° |
| O2 | C2 | O1 | 120.8° | 120.0° |
| C2 | O1 | C1 | 115.0° | 117.0° |
| C9 | O3 | C10 | 113.1° | 117.0° |
| O3 | C9 | H17 | 109.4° | 109.4° |
| O3 | C9 | H18 | 109.3° | 109.5° |
| O1 | C1 | H7 | 109.5° | 109.4° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.4° |
| O3 | C10 | N2 | 126.8° | 125.9° |
| O3 | C10 | C12 | 127.6° | 125.9° |
| N2 | C10 | C12 | 105.6° | 108.2° |
| C10 | N2 | N3 | 105.2° | 108.2° |
| C10 | C12 | C11 | 106.0° | 107.9° |
| C10 | C12 | H11 | 127.0° | 126.0° |
| N2 | N3 | C11 | 117.0° | 107.9° |
| N2 | N3 | C13 | 120.8° | 126.0° |
| C12 | C11 | N3 | 106.1° | 107.7° |
| C12 | C11 | H10 | 126.9° | 126.2° |
| C11 | C12 | H11 | 127.0° | 126.1° |
| C11 | N3 | C13 | 122.2° | 126.1° |
| N3 | C11 | H10 | 126.9° | 126.1° |
| N3 | C13 | C18 | 119.8° | 120.1° |
| N3 | C13 | C14 | 121.0° | 120.1° |
| C13 | C18 | C17 | 120.5° | 119.9° |
| C18 | C13 | C14 | 119.2° | 119.9° |
| C13 | C18 | H13 | 119.7° | 120.1° |
| C18 | C17 | C16 | 120.1° | 120.1° |
| C18 | C17 | H6 | 120.0° | 119.9° |
| C17 | C18 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C13 | C14 | H12 | 119.8° | 120.0° |
| C17 | C16 | C15 | 119.5° | 120.1° |
| C17 | C16 | CL1 | 120.1° | 120.0° |
| C16 | C17 | H6 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C14 | C15 | H5 | 119.9° | 120.0° |
| C15 | C14 | H12 | 119.8° | 120.0° |
| C15 | C16 | CL1 | 120.4° | 119.9° |
| C16 | C15 | H5 | 119.9° | 120.0° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.4° | 109.5° |
| H14 | C19 | H16 | 109.5° | 109.4° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C5 | C6 | C7 | H4 | 179.9° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C8 | 0.1° | 0.1° |
| C5 | C4 | C3 | N1 | 179.4° | 179.7° |
| C4 | C5 | C6 | H3 | 179.9° | 179.9° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.0° | 0.0° |
| C6 | C7 | C8 | C9 | 179.8° | 180.0° |
| C7 | C6 | C5 | H2 | 179.9° | 180.0° |
| C4 | C3 | C8 | C7 | 0.1° | 0.1° |
| C4 | C3 | C8 | N1 | 179.3° | 179.8° |
| C4 | C3 | C8 | C9 | 179.9° | 180.0° |
| C4 | C3 | N1 | O4 | 103.8° | 95.4° |
| C4 | C3 | N1 | C2 | 78.3° | 84.9° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C19 | O4 | N1 | C3 | 77.0° | 85.5° |
| C19 | O4 | N1 | C2 | 105.1° | 94.9° |
| O4 | C19 | H14 | H15 | 120.0° | 120.0° |
| O4 | C19 | H14 | H16 | 120.0° | 120.0° |
| O4 | C19 | H15 | H16 | 120.0° | 120.0° |
| C7 | C8 | C3 | C9 | 179.8° | 180.0° |
| C7 | C8 | C3 | N1 | 179.4° | 179.7° |
| C7 | C8 | C9 | O3 | 59.7° | 5.2° |
| C8 | C7 | C6 | H3 | 179.9° | 179.9° |
| C7 | C8 | C9 | H17 | 179.8° | 125.1° |
| C7 | C8 | C9 | H18 | 60.4° | 114.8° |
| C8 | C3 | N1 | O4 | 75.5° | 84.8° |
| C8 | C3 | N1 | C2 | 102.3° | 94.9° |
| C3 | C8 | C9 | O3 | 120.0° | 174.8° |
| C8 | C3 | C4 | H1 | 179.9° | 179.7° |
| C3 | C8 | C7 | H4 | 180.0° | 180.0° |
| C3 | C8 | C9 | H17 | 0.1° | 54.8° |
| C3 | C8 | C9 | H18 | 119.9° | 65.2° |
| N1 | C3 | C8 | C9 | 0.8° | 0.3° |
| C3 | N1 | O4 | C2 | 177.9° | 179.7° |
| C3 | N1 | C2 | O2 | 9.5° | 0.1° |
| C3 | N1 | C2 | O1 | 170.9° | 180.0° |
| N1 | C3 | C4 | H1 | 0.6° | 0.0° |
| C8 | C9 | O3 | H17 | 120.1° | 120.0° |
| C8 | C9 | O3 | H18 | 120.1° | 120.0° |
| C8 | C9 | O3 | C10 | 176.5° | 180.0° |
| C9 | C8 | C7 | H4 | 0.2° | 0.0° |
| C8 | C9 | H17 | H18 | 119.7° | 120.0° |
| O4 | N1 | C2 | O2 | 168.3° | 179.7° |
| O4 | N1 | C2 | O1 | 11.3° | 0.3° |
| N1 | O4 | C19 | H14 | 180.0° | 175.1° |
| N1 | O4 | C19 | H15 | 60.0° | 64.9° |
| N1 | O4 | C19 | H16 | 60.0° | 55.1° |
| N1 | C2 | O2 | O1 | 179.6° | 180.0° |
| N1 | C2 | O1 | C1 | 168.3° | 180.0° |
| O2 | C2 | O1 | C1 | 11.3° | 0.0° |
| C2 | O1 | C1 | H7 | 180.0° | 60.0° |
| C2 | O1 | C1 | H8 | 60.0° | 60.0° |
| C2 | O1 | C1 | H9 | 60.0° | 180.0° |
| C9 | O3 | C10 | N2 | 20.5° | 0.0° |
| C9 | O3 | C10 | C12 | 159.8° | 179.5° |
| O3 | C9 | H17 | H18 | 119.8° | 120.1° |
| O1 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C1 | H7 | H9 | 120.0° | 120.0° |
| O1 | C1 | H8 | H9 | 120.0° | 120.0° |
| O3 | C10 | N2 | C12 | 179.8° | 179.6° |
| O3 | C10 | N2 | N3 | 179.9° | 180.0° |
| O3 | C10 | C12 | C11 | 179.8° | 179.9° |
| O3 | C10 | C12 | H11 | 0.2° | 0.4° |
| C10 | O3 | C9 | H17 | 63.5° | 60.0° |
| C10 | O3 | C9 | H18 | 56.4° | 60.0° |
| N2 | C10 | C12 | C11 | 0.0° | 0.3° |
| C10 | N2 | N3 | C11 | 0.2° | 0.4° |
| C10 | N2 | N3 | C13 | 179.7° | 179.9° |
| N2 | C10 | C12 | H11 | 180.0° | 180.0° |
| C12 | C10 | N2 | N3 | 0.1° | 0.4° |
| C10 | C12 | C11 | H11 | 180.0° | 179.7° |
| C10 | C12 | C11 | N3 | 0.1° | 0.0° |
| C10 | C12 | C11 | H10 | 180.0° | 180.0° |
| N2 | N3 | C11 | C12 | 0.2° | 0.2° |
| N2 | N3 | C11 | C13 | 179.5° | 179.7° |
| N2 | N3 | C13 | C18 | 4.7° | 179.4° |
| N2 | N3 | C13 | C14 | 174.7° | 0.4° |
| N2 | N3 | C11 | H10 | 179.9° | 179.8° |
| C12 | C11 | N3 | H10 | 180.0° | 180.0° |
| C12 | C11 | N3 | C13 | 179.6° | 179.9° |
| C11 | N3 | C13 | C18 | 175.8° | 0.2° |
| C11 | N3 | C13 | C14 | 4.7° | 180.0° |
| N3 | C11 | C12 | H11 | 179.9° | 179.8° |
| N3 | C13 | C18 | C14 | 179.5° | 179.8° |
| N3 | C13 | C18 | C17 | 179.7° | 180.0° |
| N3 | C13 | C14 | C15 | 179.6° | 180.0° |
| C13 | N3 | C11 | H10 | 0.4° | 0.1° |
| N3 | C13 | C14 | H12 | 0.4° | 0.1° |
| N3 | C13 | C18 | H13 | 0.3° | 0.1° |
| C13 | C18 | C17 | H13 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.2° | 0.0° |
| C18 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | C18 | C17 | H6 | 179.8° | 179.7° |
| C18 | C13 | C14 | H12 | 179.9° | 179.8° |
| C17 | C18 | C13 | C14 | 0.3° | 0.2° |
| C18 | C17 | C16 | H6 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 0.1° | 0.3° |
| C18 | C17 | C16 | CL1 | 179.9° | 179.7° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H5 | 180.0° | 179.9° |
| C14 | C13 | C18 | H13 | 179.8° | 179.7° |
| C17 | C16 | C15 | C14 | 0.0° | 0.3° |
| C17 | C16 | C15 | CL1 | 180.0° | 179.9° |
| C17 | C16 | C15 | H5 | 180.0° | 179.7° |
| C16 | C17 | C18 | H13 | 179.8° | 179.9° |
| C14 | C15 | C16 | H5 | 180.0° | 179.9° |
| C14 | C15 | C16 | CL1 | 180.0° | 179.7° |
| C15 | C16 | C17 | H6 | 179.9° | 180.0° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| CL1 | C16 | C15 | H5 | 0.0° | 0.4° |
| CL1 | C16 | C17 | H6 | 0.1° | 0.1° |
| H1 | C4 | C5 | H2 | 0.0° | 0.3° |
| H2 | C5 | C6 | H3 | 0.1° | 0.1° |
| H3 | C6 | C7 | H4 | 0.0° | 0.1° |
| H5 | C15 | C14 | H12 | 0.0° | 0.1° |
| H6 | C17 | C18 | H13 | 0.2° | 0.3° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H10 | C11 | C12 | H11 | 0.1° | 0.2° |
| H14 | C19 | H15 | H16 | 120.0° | 120.0° |
