O1Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | C12 | sing | 1.36Å | 1.35Å | |
| CL1 | C13 | sing | 1.74Å | 1.55Å | |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | N5 | sing | 1.40Å | 1.31Å | |
| C8 | C9 | doub | 1.39Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | O2 | sing | 1.36Å | 1.36Å | |
| C18 | C17 | doub | 1.33Å | 1.52Å | |
| N5 | C7 | sing | 1.35Å | 1.34Å | |
| C15 | O2 | sing | 1.43Å | 1.43Å | |
| C9 | CL2 | sing | 1.74Å | 1.58Å | |
| C6 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| N2 | C5 | sing | 1.33Å | 1.33Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.52Å | |
| C7 | O1 | doub | 1.22Å | 1.22Å | |
| C7 | N4 | sing | 1.35Å | 1.36Å | |
| N3 | C3 | doub | 1.33Å | 1.31Å | Aromatic |
| N4 | C5 | sing | 1.39Å | 1.36Å | |
| N4 | C14 | sing | 1.46Å | 1.46Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | N6 | sing | 1.35Å | 1.32Å | |
| C16 | O4 | doub | 1.22Å | 1.22Å | |
| N6 | C2 | sing | 1.41Å | 1.33Å | |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.32Å | |
| N1 | C1 | sing | 1.40Å | 1.32Å | |
| C2 | C1 | sing | 1.41Å | 1.31Å | Aromatic |
| C2 | C20 | doub | 1.36Å | 1.32Å | Aromatic |
| C1 | N8 | doub | 1.31Å | 1.32Å | Aromatic |
| C20 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
| N8 | N7 | sing | 1.40Å | 1.17Å | Aromatic |
| N7 | C21 | sing | 1.47Å | 1.45Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | O5 | sing | 1.43Å | 1.42Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| N6 | H7 | sing | 0.97Å | 1.00Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O3 | C12 | 120.0° | 117.0° |
| O3 | C19 | H24 | 109.5° | 109.5° |
| O3 | C19 | H25 | 109.5° | 109.5° |
| O3 | C19 | H26 | 109.4° | 109.5° |
| O3 | C12 | C13 | 115.5° | 120.0° |
| O3 | C12 | C11 | 124.7° | 120.0° |
| CL1 | C13 | C12 | 120.5° | 120.1° |
| CL1 | C13 | C8 | 121.0° | 120.0° |
| C13 | C12 | C11 | 119.8° | 120.0° |
| C12 | C13 | C8 | 118.5° | 119.9° |
| C12 | C11 | C10 | 120.7° | 120.0° |
| C12 | C11 | H1 | 119.7° | 119.9° |
| C13 | C8 | N5 | 122.1° | 120.0° |
| C13 | C8 | C9 | 122.5° | 120.0° |
| C11 | C10 | C9 | 119.0° | 120.0° |
| C11 | C10 | O2 | 125.5° | 119.9° |
| C10 | C11 | H1 | 119.7° | 120.0° |
| N5 | C8 | C9 | 115.4° | 120.0° |
| C8 | N5 | C7 | 123.4° | 120.0° |
| C8 | N5 | H20 | 118.3° | 120.0° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C8 | C9 | CL2 | 116.8° | 120.0° |
| C9 | C10 | O2 | 115.6° | 120.0° |
| C10 | C9 | CL2 | 123.6° | 120.0° |
| C10 | O2 | C15 | 118.7° | 117.0° |
| C18 | C17 | C16 | 112.1° | 120.0° |
| C17 | C18 | H2 | 120.0° | 120.0° |
| C17 | C18 | H3 | 120.0° | 120.0° |
| C18 | C17 | H5 | 124.0° | 120.0° |
| N5 | C7 | O1 | 121.3° | 120.0° |
| N5 | C7 | N4 | 117.3° | 120.0° |
| C7 | N5 | H20 | 118.3° | 120.0° |
| O2 | C15 | H21 | 109.5° | 109.5° |
| O2 | C15 | H22 | 109.5° | 109.5° |
| O2 | C15 | H23 | 109.5° | 109.5° |
| N2 | C6 | N3 | 117.8° | 121.9° |
| C6 | N2 | C5 | 123.2° | 120.9° |
| N2 | C6 | H16 | 121.1° | 119.1° |
| C6 | N3 | C3 | 121.5° | 120.9° |
| N3 | C6 | H16 | 121.1° | 119.0° |
| N2 | C5 | N4 | 117.6° | 120.5° |
| N2 | C5 | C4 | 117.9° | 119.1° |
| C17 | C16 | N6 | 115.1° | 120.0° |
| C17 | C16 | O4 | 120.0° | 120.0° |
| C16 | C17 | H5 | 124.0° | 120.0° |
| O1 | C7 | N4 | 121.4° | 120.0° |
| C7 | N4 | C5 | 122.9° | 120.0° |
| C7 | N4 | C14 | 118.1° | 120.0° |
| N3 | C3 | C4 | 120.8° | 119.0° |
| N3 | C3 | N1 | 113.6° | 120.5° |
| C5 | N4 | C14 | 118.8° | 120.0° |
| N4 | C5 | C4 | 124.6° | 120.4° |
| N4 | C14 | H17 | 109.5° | 109.5° |
| N4 | C14 | H18 | 109.5° | 109.5° |
| N4 | C14 | H19 | 109.4° | 109.5° |
| C5 | C4 | C3 | 118.8° | 118.2° |
| C5 | C4 | H15 | 120.6° | 120.9° |
| N6 | C16 | O4 | 124.9° | 120.0° |
| C16 | N6 | C2 | 120.8° | 120.0° |
| C16 | N6 | H7 | 119.6° | 120.0° |
| N6 | C2 | C1 | 125.7° | 126.1° |
| N6 | C2 | C20 | 129.0° | 126.1° |
| C2 | N6 | H7 | 119.6° | 120.0° |
| C4 | C3 | N1 | 125.6° | 120.5° |
| C3 | C4 | H15 | 120.6° | 120.9° |
| C3 | N1 | C1 | 124.5° | 120.0° |
| C3 | N1 | H14 | 117.7° | 120.0° |
| N1 | C1 | C2 | 125.1° | 125.9° |
| N1 | C1 | N8 | 126.3° | 125.9° |
| C1 | N1 | H14 | 117.7° | 119.9° |
| C1 | C2 | C20 | 105.2° | 107.8° |
| C2 | C1 | N8 | 108.5° | 108.2° |
| C2 | C20 | N7 | 105.8° | 107.7° |
| C2 | C20 | H8 | 127.1° | 126.1° |
| C1 | N8 | N7 | 108.4° | 108.3° |
| C20 | N7 | N8 | 111.9° | 108.0° |
| C20 | N7 | C21 | 124.7° | 126.0° |
| N7 | C20 | H8 | 127.1° | 126.2° |
| N8 | N7 | C21 | 123.3° | 126.0° |
| N7 | C21 | C22 | 110.6° | 109.4° |
| N7 | C21 | H9 | 109.2° | 109.5° |
| N7 | C21 | H10 | 109.2° | 109.4° |
| C21 | C22 | O5 | 108.5° | 109.4° |
| C22 | C21 | H9 | 109.2° | 109.5° |
| C22 | C21 | H10 | 109.2° | 109.5° |
| C21 | C22 | H11 | 109.7° | 109.5° |
| C21 | C22 | H12 | 109.7° | 109.5° |
| O5 | C22 | H11 | 109.7° | 109.5° |
| O5 | C22 | H12 | 109.7° | 109.4° |
| C22 | O5 | H13 | 109.5° | 114.1° |
| H2 | C18 | H3 | 120.0° | 120.0° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.4° |
| H17 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.4° | 109.5° |
| H21 | C15 | H22 | 109.5° | 109.5° |
| H21 | C15 | H23 | 109.4° | 109.4° |
| H22 | C15 | H23 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.4° |
| H24 | C19 | H26 | 109.5° | 109.5° |
| H25 | C19 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | O3 | C12 | C13 | 174.4° | 180.0° |
| C19 | O3 | C12 | C11 | 6.1° | 0.3° |
| O3 | C19 | H24 | H25 | 120.0° | 120.0° |
| O3 | C19 | H24 | H26 | 120.0° | 120.0° |
| O3 | C19 | H25 | H26 | 120.0° | 120.0° |
| O3 | C12 | C13 | CL1 | 0.4° | 0.0° |
| O3 | C12 | C13 | C11 | 179.5° | 179.7° |
| O3 | C12 | C13 | C8 | 180.0° | 180.0° |
| O3 | C12 | C11 | C10 | 179.1° | 179.8° |
| O3 | C12 | C11 | H1 | 0.9° | 0.3° |
| C12 | O3 | C19 | H24 | 180.0° | 180.0° |
| C12 | O3 | C19 | H25 | 60.0° | 60.0° |
| C12 | O3 | C19 | H26 | 60.0° | 60.0° |
| CL1 | C13 | C12 | C8 | 179.6° | 180.0° |
| CL1 | C13 | C12 | C11 | 179.9° | 179.7° |
| CL1 | C13 | C8 | N5 | 1.3° | 0.1° |
| CL1 | C13 | C8 | C9 | 179.2° | 179.5° |
| C13 | C12 | C11 | C10 | 0.3° | 0.1° |
| C12 | C13 | C8 | N5 | 179.1° | 180.0° |
| C12 | C13 | C8 | C9 | 1.3° | 0.5° |
| C13 | C12 | C11 | H1 | 179.7° | 180.0° |
| C11 | C12 | C13 | C8 | 0.5° | 0.3° |
| C12 | C11 | C10 | H1 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.5° | 0.1° |
| C12 | C11 | C10 | O2 | 179.3° | 179.7° |
| C13 | C8 | N5 | C9 | 178.0° | 179.6° |
| C13 | C8 | C9 | C10 | 1.1° | 0.5° |
| C13 | C8 | N5 | C7 | 83.4° | 138.4° |
| C13 | C8 | C9 | CL2 | 179.4° | 179.5° |
| C13 | C8 | N5 | H20 | 96.6° | 41.6° |
| C11 | C10 | C9 | C8 | 0.2° | 0.3° |
| C11 | C10 | C9 | O2 | 179.8° | 179.6° |
| C11 | C10 | O2 | C15 | 6.0° | 0.3° |
| C11 | C10 | C9 | CL2 | 179.7° | 179.7° |
| N5 | C8 | C9 | C10 | 179.1° | 179.9° |
| C8 | N5 | C7 | H20 | 180.0° | 180.0° |
| N5 | C8 | C9 | CL2 | 1.4° | 0.1° |
| C8 | N5 | C7 | O1 | 4.6° | 3.5° |
| C8 | N5 | C7 | N4 | 177.8° | 176.4° |
| C8 | C9 | C10 | CL2 | 179.4° | 180.0° |
| C8 | C9 | C10 | O2 | 180.0° | 180.0° |
| C9 | C8 | N5 | C7 | 98.6° | 42.1° |
| C9 | C8 | N5 | H20 | 81.4° | 137.9° |
| C9 | C10 | O2 | C15 | 174.3° | 179.9° |
| C9 | C10 | C11 | H1 | 179.5° | 180.0° |
| O2 | C10 | C9 | CL2 | 0.6° | 0.0° |
| O2 | C10 | C11 | H1 | 0.7° | 0.3° |
| C10 | O2 | C15 | H21 | 180.0° | 180.0° |
| C10 | O2 | C15 | H22 | 60.0° | 60.0° |
| C10 | O2 | C15 | H23 | 60.0° | 60.0° |
| C18 | C17 | C16 | H5 | 180.0° | 179.9° |
| C18 | C17 | C16 | N6 | 10.7° | 180.0° |
| C18 | C17 | C16 | O4 | 170.4° | 0.1° |
| C17 | C18 | H2 | H3 | 180.0° | 180.0° |
| N5 | C7 | O1 | N4 | 177.5° | 179.9° |
| N5 | C7 | N4 | C5 | 5.3° | 180.0° |
| N5 | C7 | N4 | C14 | 179.3° | 0.1° |
| O2 | C15 | H21 | H22 | 120.0° | 120.0° |
| O2 | C15 | H21 | H23 | 120.0° | 120.0° |
| O2 | C15 | H22 | H23 | 120.0° | 120.1° |
| N2 | C6 | N3 | H16 | 180.0° | 179.6° |
| N2 | C6 | N3 | C3 | 0.6° | 0.1° |
| C6 | N2 | C5 | N4 | 179.1° | 180.0° |
| C6 | N2 | C5 | C4 | 0.9° | 0.6° |
| N3 | C6 | N2 | C5 | 0.5° | 0.4° |
| C6 | N3 | C3 | C4 | 1.1° | 0.1° |
| C6 | N3 | C3 | N1 | 178.6° | 179.7° |
| N2 | C5 | N4 | C7 | 6.7° | 5.0° |
| N2 | C5 | N4 | C4 | 178.1° | 179.4° |
| N2 | C5 | N4 | C14 | 178.0° | 175.0° |
| N2 | C5 | C4 | C3 | 1.3° | 0.6° |
| N2 | C5 | C4 | H15 | 178.7° | 179.4° |
| C5 | N2 | C6 | H16 | 179.5° | 180.0° |
| C17 | C16 | N6 | O4 | 178.9° | 179.9° |
| C17 | C16 | N6 | C2 | 179.4° | 180.0° |
| C16 | C17 | C18 | H2 | 0.0° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 0.1° |
| C17 | C16 | N6 | H7 | 0.6° | 0.1° |
| O1 | C7 | N4 | C5 | 177.1° | 0.1° |
| O1 | C7 | N4 | C14 | 1.7° | 180.0° |
| O1 | C7 | N5 | H20 | 175.4° | 176.4° |
| C7 | N4 | C5 | C14 | 175.4° | 179.9° |
| C7 | N4 | C5 | C4 | 171.4° | 175.6° |
| C7 | N4 | C14 | H17 | 180.0° | 89.9° |
| C7 | N4 | C14 | H18 | 60.0° | 30.0° |
| C7 | N4 | C14 | H19 | 60.0° | 150.0° |
| N4 | C7 | N5 | H20 | 2.2° | 3.7° |
| N3 | C3 | C4 | C5 | 1.5° | 0.3° |
| N3 | C3 | C4 | N1 | 177.2° | 179.6° |
| N3 | C3 | N1 | C1 | 165.4° | 5.1° |
| N3 | C3 | N1 | H14 | 14.6° | 174.9° |
| N3 | C3 | C4 | H15 | 178.5° | 179.7° |
| C3 | N3 | C6 | H16 | 179.4° | 179.7° |
| N4 | C5 | C4 | C3 | 179.4° | 180.0° |
| N4 | C5 | C4 | H15 | 0.6° | 0.0° |
| C5 | N4 | C14 | H17 | 4.4° | 90.0° |
| C5 | N4 | C14 | H18 | 115.6° | 150.0° |
| C5 | N4 | C14 | H19 | 124.4° | 30.0° |
| C14 | N4 | C5 | C4 | 3.9° | 4.5° |
| N4 | C14 | H17 | H18 | 120.0° | 120.0° |
| N4 | C14 | H17 | H19 | 120.0° | 120.1° |
| N4 | C14 | H18 | H19 | 120.0° | 120.0° |
| C5 | C4 | C3 | H15 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 178.7° | 180.0° |
| C16 | N6 | C2 | H7 | 180.0° | 180.0° |
| C16 | N6 | C2 | C1 | 177.0° | 179.9° |
| C16 | N6 | C2 | C20 | 0.3° | 0.3° |
| N6 | C16 | C17 | H5 | 169.3° | 0.1° |
| O4 | C16 | N6 | C2 | 0.5° | 0.0° |
| O4 | C16 | C17 | H5 | 9.7° | 180.0° |
| O4 | C16 | N6 | H7 | 179.5° | 180.0° |
| N6 | C2 | C1 | N1 | 4.1° | 0.1° |
| N6 | C2 | C1 | C20 | 177.3° | 179.8° |
| N6 | C2 | C1 | N8 | 179.6° | 179.8° |
| N6 | C2 | C20 | N7 | 178.9° | 180.0° |
| N6 | C2 | C20 | H8 | 1.1° | 0.0° |
| C4 | C3 | N1 | C1 | 17.2° | 174.5° |
| C4 | C3 | N1 | H14 | 162.8° | 5.5° |
| C3 | N1 | C1 | H14 | 180.0° | 180.0° |
| C3 | N1 | C1 | C2 | 123.7° | 174.7° |
| C3 | N1 | C1 | N8 | 60.7° | 5.2° |
| N1 | C3 | C4 | H15 | 1.4° | 0.1° |
| N1 | C1 | C2 | N8 | 176.2° | 179.9° |
| N1 | C1 | C2 | C20 | 178.5° | 179.7° |
| N1 | C1 | N8 | N7 | 178.2° | 179.7° |
| C1 | C2 | C20 | N7 | 1.7° | 0.2° |
| C2 | C1 | N8 | N7 | 2.1° | 0.4° |
| C1 | C2 | N6 | H7 | 3.0° | 0.0° |
| C1 | C2 | C20 | H8 | 178.3° | 179.8° |
| C2 | C1 | N1 | H14 | 56.3° | 5.3° |
| C20 | C2 | C1 | N8 | 2.3° | 0.4° |
| C2 | C20 | N7 | H8 | 180.0° | 180.0° |
| C2 | C20 | N7 | N8 | 0.5° | 0.0° |
| C2 | C20 | N7 | C21 | 179.9° | 180.0° |
| C20 | C2 | N6 | H7 | 179.7° | 179.7° |
| C1 | N8 | N7 | C20 | 0.9° | 0.3° |
| C1 | N8 | N7 | C21 | 178.7° | 179.7° |
| N8 | C1 | N1 | H14 | 119.3° | 174.8° |
| C20 | N7 | N8 | C21 | 179.6° | 180.0° |
| C20 | N7 | C21 | C22 | 152.6° | 125.0° |
| C20 | N7 | C21 | H9 | 87.2° | 115.0° |
| C20 | N7 | C21 | H10 | 32.4° | 5.0° |
| N8 | N7 | C21 | C22 | 27.9° | 55.0° |
| N8 | N7 | C20 | H8 | 179.5° | 179.9° |
| N8 | N7 | C21 | H9 | 92.3° | 65.0° |
| N8 | N7 | C21 | H10 | 148.0° | 175.0° |
| N7 | C21 | C22 | H9 | 120.2° | 120.0° |
| N7 | C21 | C22 | H10 | 120.2° | 120.0° |
| N7 | C21 | C22 | O5 | 170.5° | 180.0° |
| C21 | N7 | C20 | H8 | 0.1° | 0.0° |
| N7 | C21 | H9 | H10 | 119.5° | 120.0° |
| N7 | C21 | C22 | H11 | 50.6° | 60.0° |
| N7 | C21 | C22 | H12 | 69.7° | 60.1° |
| C21 | C22 | O5 | H11 | 119.9° | 120.0° |
| C21 | C22 | O5 | H12 | 119.9° | 119.9° |
| C22 | C21 | H9 | H10 | 119.4° | 120.0° |
| C21 | C22 | H11 | H12 | 120.5° | 120.1° |
| C21 | C22 | O5 | H13 | 180.0° | 180.0° |
| O5 | C22 | C21 | H9 | 69.3° | 60.0° |
| O5 | C22 | C21 | H10 | 50.3° | 60.0° |
| O5 | C22 | H11 | H12 | 120.4° | 119.9° |
| H2 | C18 | C17 | H5 | 180.0° | 0.0° |
| H3 | C18 | C17 | H5 | 0.0° | 180.0° |
| H9 | C21 | C22 | H11 | 170.8° | 180.0° |
| H9 | C21 | C22 | H12 | 50.5° | 59.9° |
| H10 | C21 | C22 | H11 | 69.6° | 60.0° |
| H10 | C21 | C22 | H12 | 170.1° | 180.0° |
| H11 | C22 | O5 | H13 | 60.1° | 60.0° |
| H12 | C22 | O5 | H13 | 60.2° | 60.0° |
| H17 | C14 | H18 | H19 | 120.0° | 120.0° |
| H21 | C15 | H22 | H23 | 120.0° | 119.9° |
| H24 | C19 | H25 | H26 | 120.0° | 120.0° |
