A1AE2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.53Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.32Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.40Å | |
| C2 | C3 | sing | 1.38Å | 1.32Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.53Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.31Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.53Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| O1 | C10 | sing | 1.43Å | 1.40Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | O2 | sing | 1.43Å | 1.40Å | |
| C12 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C13 | sing | 1.47Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | N2 | sing | 1.34Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.39Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.37Å | Aromatic |
| N4 | C17 | sing | 1.35Å | 1.39Å | Aromatic |
| N4 | C18 | sing | 1.46Å | 1.46Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | O3 | sing | 1.36Å | 1.40Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| O3 | C28 | sing | 1.43Å | 1.40Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | O4 | sing | 1.43Å | 1.40Å | |
| C30 | N5 | sing | 1.47Å | 1.45Å | |
| N5 | C31 | sing | 1.47Å | 1.45Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | C33 | sing | 1.53Å | 1.52Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H50 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H51 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 1.01Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.08Å | 1.08Å | |
| C24 | H33 | sing | 1.08Å | 1.08Å | |
| C26 | H34 | sing | 1.08Å | 1.08Å | |
| C27 | H35 | sing | 1.08Å | 1.08Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C32 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | H46 | sing | 1.09Å | 1.10Å | |
| C33 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H49 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| N5 | H53 | sing | 1.01Å | 1.00Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| O4 | H41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.3° | 119.9° |
| C2 | C1 | O1 | 119.7° | 120.1° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | H1 | 119.8° | 120.0° |
| C6 | C1 | O1 | 121.0° | 120.0° |
| C1 | C6 | C5 | 120.3° | 119.9° |
| C1 | C6 | C7 | 120.9° | 120.0° |
| C1 | O1 | C10 | 115.1° | 117.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | H2 | 119.9° | 120.0° |
| C3 | C2 | H1 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | H3 | 120.2° | 119.9° |
| C4 | C3 | H2 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C5 | C4 | H3 | 120.2° | 120.0° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | C7 | 118.8° | 120.1° |
| C6 | C5 | H4 | 119.9° | 119.9° |
| C6 | C7 | C8 | 109.2° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.4° |
| C6 | C7 | H5 | 109.6° | 109.5° |
| C7 | C8 | C9 | 112.6° | 109.5° |
| C8 | C7 | H6 | 109.5° | 109.5° |
| C8 | C7 | H5 | 109.5° | 109.5° |
| C7 | C8 | H7 | 108.7° | 109.5° |
| C7 | C8 | H50 | 108.7° | 109.5° |
| C9 | C8 | H7 | 108.6° | 109.5° |
| C9 | C8 | H50 | 108.7° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| C8 | C9 | H51 | 109.5° | 109.5° |
| O1 | C10 | C11 | 108.7° | 109.5° |
| O1 | C10 | H11 | 109.7° | 109.5° |
| O1 | C10 | H10 | 109.7° | 109.5° |
| C10 | C11 | C12 | 108.5° | 109.5° |
| C10 | C11 | O2 | 111.2° | 109.5° |
| C10 | C11 | H12 | 109.0° | 109.5° |
| C11 | C10 | H11 | 109.6° | 109.5° |
| C11 | C10 | H10 | 109.7° | 109.4° |
| C12 | C11 | O2 | 108.4° | 109.5° |
| C11 | C12 | N1 | 108.9° | 109.5° |
| C12 | C11 | H12 | 109.0° | 109.4° |
| C11 | C12 | H14 | 109.7° | 109.5° |
| C11 | C12 | H13 | 109.6° | 109.4° |
| O2 | C11 | H12 | 110.7° | 109.5° |
| C11 | O2 | H15 | 109.5° | 114.0° |
| C12 | N1 | C13 | 108.8° | 111.0° |
| N1 | C12 | H14 | 109.6° | 109.6° |
| N1 | C12 | H13 | 109.6° | 109.5° |
| C12 | N1 | H16 | 109.6° | 111.0° |
| N1 | C13 | C14 | 107.6° | 109.4° |
| N1 | C13 | H17 | 109.9° | 109.5° |
| N1 | C13 | H18 | 109.9° | 109.5° |
| C13 | N1 | H16 | 109.7° | 111.0° |
| C13 | C14 | C15 | 107.1° | 109.4° |
| C13 | C14 | H19 | 110.1° | 109.5° |
| C13 | C14 | H20 | 110.1° | 109.5° |
| C14 | C13 | H17 | 109.9° | 109.5° |
| C14 | C13 | H18 | 109.9° | 109.5° |
| C14 | C15 | C16 | 105.1° | 109.5° |
| C15 | C14 | H19 | 110.1° | 109.4° |
| C15 | C14 | H20 | 110.1° | 109.4° |
| C14 | C15 | H21 | 110.6° | 109.4° |
| C14 | C15 | H22 | 110.6° | 109.5° |
| C15 | C16 | N2 | 125.5° | 126.7° |
| C15 | C16 | C17 | 125.6° | 126.8° |
| C16 | C15 | H21 | 110.5° | 109.5° |
| C16 | C15 | H22 | 110.5° | 109.5° |
| N2 | C16 | C17 | 108.9° | 106.5° |
| C16 | N2 | N3 | 107.0° | 108.8° |
| C16 | C17 | N4 | 107.5° | 106.2° |
| C16 | C17 | H23 | 126.2° | 126.9° |
| N2 | N3 | N4 | 109.0° | 110.2° |
| N3 | N4 | C17 | 107.6° | 108.2° |
| N3 | N4 | C18 | 124.6° | 125.9° |
| C17 | N4 | C18 | 127.8° | 125.9° |
| N4 | C17 | H23 | 126.3° | 126.9° |
| N4 | C18 | C19 | 114.6° | 109.5° |
| N4 | C18 | H24 | 108.2° | 109.4° |
| N4 | C18 | H25 | 108.2° | 109.5° |
| C18 | C19 | C20 | 112.6° | 109.5° |
| C19 | C18 | H24 | 108.2° | 109.5° |
| C19 | C18 | H25 | 108.2° | 109.5° |
| C18 | C19 | H27 | 108.7° | 109.5° |
| C18 | C19 | H26 | 108.7° | 109.5° |
| C19 | C20 | C21 | 112.2° | 109.5° |
| C20 | C19 | H27 | 108.7° | 109.4° |
| C20 | C19 | H26 | 108.7° | 109.5° |
| C19 | C20 | H28 | 108.8° | 109.4° |
| C19 | C20 | H29 | 108.8° | 109.5° |
| C20 | C21 | C22 | 106.3° | 109.4° |
| C21 | C20 | H28 | 108.8° | 109.5° |
| C21 | C20 | H29 | 108.8° | 109.5° |
| C20 | C21 | H31 | 110.3° | 109.5° |
| C20 | C21 | H30 | 110.3° | 109.5° |
| C21 | C22 | C23 | 120.9° | 120.0° |
| C21 | C22 | C27 | 119.0° | 119.9° |
| C22 | C21 | H31 | 110.3° | 109.4° |
| C22 | C21 | H30 | 110.2° | 109.5° |
| C23 | C22 | C27 | 120.0° | 120.1° |
| C22 | C23 | C24 | 119.8° | 120.1° |
| C22 | C23 | H32 | 120.1° | 119.9° |
| C22 | C27 | C26 | 120.8° | 120.1° |
| C22 | C27 | H35 | 119.6° | 120.0° |
| C23 | C24 | C25 | 119.7° | 119.9° |
| C24 | C23 | H32 | 120.1° | 120.0° |
| C23 | C24 | H33 | 120.2° | 120.0° |
| C24 | C25 | C26 | 120.0° | 119.9° |
| C24 | C25 | O3 | 120.4° | 120.0° |
| C25 | C24 | H33 | 120.1° | 120.0° |
| C26 | C25 | O3 | 119.7° | 120.1° |
| C25 | C26 | C27 | 119.7° | 119.9° |
| C25 | C26 | H34 | 120.1° | 120.0° |
| C25 | O3 | C28 | 113.3° | 117.0° |
| C27 | C26 | H34 | 120.2° | 120.1° |
| C26 | C27 | H35 | 119.6° | 120.0° |
| O3 | C28 | C29 | 109.2° | 109.4° |
| O3 | C28 | H36 | 109.6° | 109.4° |
| O3 | C28 | H37 | 109.5° | 109.5° |
| C28 | C29 | C30 | 109.1° | 109.5° |
| C28 | C29 | O4 | 109.1° | 109.5° |
| C29 | C28 | H36 | 109.5° | 109.5° |
| C29 | C28 | H37 | 109.5° | 109.5° |
| C28 | C29 | H38 | 109.1° | 109.5° |
| C30 | C29 | O4 | 109.8° | 109.5° |
| C29 | C30 | N5 | 108.5° | 109.5° |
| C30 | C29 | H38 | 109.0° | 109.4° |
| C29 | C30 | H39 | 109.7° | 109.5° |
| C29 | C30 | H40 | 109.7° | 109.5° |
| O4 | C29 | H38 | 110.8° | 109.5° |
| C29 | O4 | H41 | 109.5° | 114.0° |
| C30 | N5 | C31 | 109.4° | 111.0° |
| N5 | C30 | H39 | 109.7° | 109.5° |
| N5 | C30 | H40 | 109.7° | 109.5° |
| C30 | N5 | H53 | 109.5° | 111.1° |
| N5 | C31 | C32 | 109.9° | 109.5° |
| N5 | C31 | C33 | 108.3° | 109.5° |
| N5 | C31 | H43 | 110.5° | 109.4° |
| C31 | N5 | H53 | 109.5° | 111.0° |
| C32 | C31 | C33 | 109.3° | 109.5° |
| C32 | C31 | H43 | 109.4° | 109.5° |
| C31 | C32 | H44 | 109.5° | 109.5° |
| C31 | C32 | H45 | 109.5° | 109.5° |
| C31 | C32 | H46 | 109.5° | 109.5° |
| C33 | C31 | H43 | 109.5° | 109.5° |
| C31 | C33 | H47 | 109.5° | 109.4° |
| C31 | C33 | H49 | 109.4° | 109.5° |
| C31 | C33 | H48 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H6 | C7 | H5 | 109.5° | 109.5° |
| H7 | C8 | H50 | 109.5° | 109.5° |
| H9 | C9 | H8 | 109.5° | 109.4° |
| H9 | C9 | H51 | 109.5° | 109.5° |
| H8 | C9 | H51 | 109.5° | 109.5° |
| H11 | C10 | H10 | 109.5° | 109.5° |
| H14 | C12 | H13 | 109.5° | 109.4° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| H21 | C15 | H22 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.5° |
| H27 | C19 | H26 | 109.5° | 109.5° |
| H28 | C20 | H29 | 109.5° | 109.4° |
| H31 | C21 | H30 | 109.4° | 109.5° |
| H36 | C28 | H37 | 109.5° | 109.5° |
| H39 | C30 | H40 | 109.5° | 109.4° |
| H44 | C32 | H45 | 109.4° | 109.4° |
| H44 | C32 | H46 | 109.5° | 109.5° |
| H45 | C32 | H46 | 109.4° | 109.4° |
| H47 | C33 | H49 | 109.4° | 109.5° |
| H47 | C33 | H48 | 109.5° | 109.4° |
| H49 | C33 | H48 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 179.8° | 179.2° |
| C1 | C2 | C3 | H1 | 180.0° | 179.2° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | C7 | 179.9° | 179.5° |
| C2 | C1 | O1 | C10 | 49.9° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.4° |
| C6 | C1 | C2 | C3 | 0.1° | 0.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | C7 | 179.9° | 180.0° |
| C1 | C6 | C7 | C8 | 133.7° | 85.0° |
| C6 | C1 | O1 | C10 | 130.3° | 179.2° |
| C1 | C6 | C5 | H4 | 179.9° | 180.0° |
| C1 | C6 | C7 | H6 | 13.7° | 155.0° |
| C1 | C6 | C7 | H5 | 106.4° | 35.0° |
| C6 | C1 | C2 | H1 | 179.9° | 180.0° |
| O1 | C1 | C2 | C3 | 179.8° | 180.0° |
| O1 | C1 | C6 | C5 | 179.9° | 179.7° |
| O1 | C1 | C6 | C7 | 0.1° | 0.2° |
| C1 | O1 | C10 | C11 | 164.4° | 179.9° |
| C1 | O1 | C10 | H11 | 44.5° | 60.0° |
| C1 | O1 | C10 | H10 | 75.8° | 60.0° |
| O1 | C1 | C2 | H1 | 0.2° | 0.7° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C4 | C3 | C2 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 46.3° | 95.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 166.2° | 25.0° |
| C5 | C6 | C7 | H5 | 73.7° | 145.0° |
| C6 | C7 | C8 | H6 | 119.9° | 120.0° |
| C6 | C7 | C8 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | C9 | 153.9° | 180.0° |
| C7 | C6 | C5 | H4 | 0.1° | 0.1° |
| C6 | C7 | H6 | H5 | 120.1° | 120.0° |
| C6 | C7 | C8 | H7 | 33.4° | 60.0° |
| C6 | C7 | C8 | H50 | 85.7° | 60.0° |
| C7 | C8 | C9 | H7 | 120.5° | 120.0° |
| C7 | C8 | C9 | H50 | 120.5° | 120.0° |
| C8 | C7 | H6 | H5 | 120.1° | 120.1° |
| C7 | C8 | H7 | H50 | 118.6° | 120.0° |
| C7 | C8 | C9 | H9 | 180.0° | 60.0° |
| C7 | C8 | C9 | H8 | 60.0° | 60.0° |
| C7 | C8 | C9 | H51 | 60.0° | 180.0° |
| C9 | C8 | C7 | H6 | 86.2° | 60.0° |
| C9 | C8 | C7 | H5 | 33.9° | 60.0° |
| C9 | C8 | H7 | H50 | 118.5° | 120.0° |
| C8 | C9 | H9 | H8 | 120.0° | 120.0° |
| C8 | C9 | H9 | H51 | 120.0° | 120.0° |
| C8 | C9 | H8 | H51 | 120.0° | 120.0° |
| O1 | C10 | C11 | H11 | 119.9° | 120.0° |
| O1 | C10 | C11 | H10 | 119.9° | 120.0° |
| O1 | C10 | C11 | C12 | 70.5° | 175.0° |
| O1 | C10 | C11 | O2 | 170.4° | 65.0° |
| O1 | C10 | C11 | H12 | 48.1° | 55.1° |
| O1 | C10 | H11 | H10 | 120.4° | 120.0° |
| C10 | C11 | C12 | O2 | 120.8° | 120.0° |
| C10 | C11 | C12 | H12 | 118.5° | 120.0° |
| C10 | C11 | O2 | H12 | 121.3° | 120.0° |
| C10 | C11 | C12 | N1 | 82.1° | 179.9° |
| C11 | C10 | H11 | H10 | 120.4° | 120.0° |
| C10 | C11 | C12 | H14 | 37.8° | 59.9° |
| C10 | C11 | C12 | H13 | 158.0° | 60.0° |
| C10 | C11 | O2 | H15 | 180.0° | 60.1° |
| C12 | C11 | O2 | H12 | 119.6° | 119.9° |
| C11 | C12 | N1 | H14 | 119.9° | 120.1° |
| C11 | C12 | N1 | H13 | 119.9° | 119.9° |
| C11 | C12 | N1 | C13 | 168.6° | 180.0° |
| C12 | C11 | C10 | H11 | 169.6° | 55.0° |
| C12 | C11 | C10 | H10 | 49.4° | 65.0° |
| C11 | C12 | H14 | H13 | 120.3° | 119.9° |
| C11 | C12 | N1 | H16 | 71.5° | 56.0° |
| C12 | C11 | O2 | H15 | 60.9° | 60.0° |
| O2 | C11 | C12 | N1 | 38.8° | 60.0° |
| O2 | C11 | C10 | H11 | 50.5° | 175.0° |
| O2 | C11 | C10 | H10 | 69.7° | 55.0° |
| O2 | C11 | C12 | H14 | 158.6° | 60.1° |
| O2 | C11 | C12 | H13 | 81.1° | 180.0° |
| C12 | N1 | C13 | H16 | 119.9° | 124.0° |
| C12 | N1 | C13 | C14 | 99.3° | 179.9° |
| N1 | C12 | C11 | H12 | 159.4° | 59.9° |
| N1 | C12 | H14 | H13 | 120.3° | 120.0° |
| C12 | N1 | C13 | H17 | 141.0° | 60.1° |
| C12 | N1 | C13 | H18 | 20.5° | 60.0° |
| N1 | C13 | C14 | H17 | 119.7° | 120.0° |
| N1 | C13 | C14 | H18 | 119.7° | 120.0° |
| N1 | C13 | C14 | C15 | 72.2° | 180.0° |
| N1 | C13 | C14 | H19 | 168.2° | 60.0° |
| N1 | C13 | C14 | H20 | 47.4° | 60.0° |
| C13 | N1 | C12 | H14 | 48.6° | 60.0° |
| C13 | N1 | C12 | H13 | 71.6° | 60.1° |
| N1 | C13 | H17 | H18 | 120.8° | 120.0° |
| C13 | C14 | C15 | H19 | 119.7° | 120.0° |
| C13 | C14 | C15 | H20 | 119.6° | 120.0° |
| C13 | C14 | C15 | C16 | 122.3° | 180.0° |
| C13 | C14 | H19 | H20 | 121.1° | 120.1° |
| C14 | C13 | H17 | H18 | 120.9° | 120.0° |
| C14 | C13 | N1 | H16 | 20.6° | 56.1° |
| C13 | C14 | C15 | H21 | 118.4° | 60.0° |
| C13 | C14 | C15 | H22 | 3.0° | 60.0° |
| C14 | C15 | C16 | H21 | 119.3° | 120.0° |
| C14 | C15 | C16 | H22 | 119.3° | 120.0° |
| C14 | C15 | C16 | N2 | 93.4° | 55.0° |
| C14 | C15 | C16 | C17 | 85.9° | 125.0° |
| C15 | C14 | H19 | H20 | 121.1° | 120.0° |
| C15 | C14 | C13 | H17 | 47.5° | 60.0° |
| C15 | C14 | C13 | H18 | 168.1° | 60.1° |
| C14 | C15 | H21 | H22 | 122.0° | 120.0° |
| C15 | C16 | N2 | C17 | 179.4° | 180.0° |
| C15 | C16 | N2 | N3 | 179.4° | 180.0° |
| C15 | C16 | C17 | N4 | 178.9° | 180.0° |
| C16 | C15 | C14 | H19 | 2.6° | 60.0° |
| C16 | C15 | C14 | H20 | 118.1° | 60.0° |
| C16 | C15 | H21 | H22 | 122.0° | 120.0° |
| C15 | C16 | C17 | H23 | 1.0° | 0.0° |
| C16 | N2 | N3 | N4 | 0.4° | 0.0° |
| N2 | C16 | C17 | N4 | 0.4° | 0.0° |
| N2 | C16 | C15 | H21 | 147.3° | 175.0° |
| N2 | C16 | C15 | H22 | 25.9° | 65.0° |
| N2 | C16 | C17 | H23 | 179.6° | 179.9° |
| C17 | C16 | N2 | N3 | 0.0° | 0.0° |
| C16 | C17 | N4 | N3 | 0.7° | 0.0° |
| C16 | C17 | N4 | H23 | 180.0° | 180.0° |
| C16 | C17 | N4 | C18 | 179.6° | 180.0° |
| C17 | C16 | C15 | H21 | 33.4° | 5.0° |
| C17 | C16 | C15 | H22 | 154.8° | 115.0° |
| N2 | N3 | N4 | C17 | 0.7° | 0.0° |
| N2 | N3 | N4 | C18 | 179.6° | 180.0° |
| N3 | N4 | C17 | C18 | 178.9° | 180.0° |
| N3 | N4 | C18 | C19 | 137.0° | 55.0° |
| N3 | N4 | C17 | H23 | 179.3° | 180.0° |
| N3 | N4 | C18 | H24 | 102.3° | 174.9° |
| N3 | N4 | C18 | H25 | 16.2° | 65.0° |
| C17 | N4 | C18 | C19 | 44.3° | 125.0° |
| C17 | N4 | C18 | H24 | 76.4° | 5.1° |
| C17 | N4 | C18 | H25 | 165.1° | 115.0° |
| N4 | C18 | C19 | H24 | 120.7° | 119.9° |
| N4 | C18 | C19 | H25 | 120.7° | 120.0° |
| N4 | C18 | C19 | C20 | 35.2° | 180.0° |
| C18 | N4 | C17 | H23 | 0.5° | 0.0° |
| N4 | C18 | H24 | H25 | 117.7° | 120.0° |
| N4 | C18 | C19 | H27 | 85.3° | 60.0° |
| N4 | C18 | C19 | H26 | 155.6° | 60.0° |
| C18 | C19 | C20 | H27 | 120.5° | 120.0° |
| C18 | C19 | C20 | H26 | 120.5° | 120.0° |
| C18 | C19 | C20 | C21 | 145.2° | 180.0° |
| C19 | C18 | H24 | H25 | 117.7° | 120.0° |
| C18 | C19 | H27 | H26 | 118.6° | 120.0° |
| C18 | C19 | C20 | H28 | 24.7° | 60.0° |
| C18 | C19 | C20 | H29 | 94.4° | 59.9° |
| C19 | C20 | C21 | H28 | 120.4° | 120.0° |
| C19 | C20 | C21 | H29 | 120.4° | 120.0° |
| C19 | C20 | C21 | C22 | 134.3° | 180.0° |
| C20 | C19 | C18 | H24 | 155.9° | 60.0° |
| C20 | C19 | C18 | H25 | 85.6° | 60.0° |
| C20 | C19 | H27 | H26 | 118.5° | 120.0° |
| C19 | C20 | H28 | H29 | 118.7° | 120.0° |
| C19 | C20 | C21 | H31 | 106.2° | 60.1° |
| C19 | C20 | C21 | H30 | 14.8° | 60.0° |
| C20 | C21 | C22 | H31 | 119.5° | 120.0° |
| C20 | C21 | C22 | H30 | 119.5° | 120.0° |
| C20 | C21 | C22 | C23 | 137.3° | 90.0° |
| C20 | C21 | C22 | C27 | 42.0° | 90.3° |
| C21 | C20 | C19 | H27 | 94.4° | 60.0° |
| C21 | C20 | C19 | H26 | 24.7° | 60.0° |
| C21 | C20 | H28 | H29 | 118.8° | 120.0° |
| C20 | C21 | H31 | H30 | 121.5° | 120.1° |
| C21 | C22 | C23 | C27 | 179.3° | 179.7° |
| C21 | C22 | C23 | C24 | 180.0° | 180.0° |
| C21 | C22 | C27 | C26 | 180.0° | 179.7° |
| C22 | C21 | C20 | H28 | 13.9° | 60.0° |
| C22 | C21 | C20 | H29 | 105.3° | 60.0° |
| C22 | C21 | H31 | H30 | 121.4° | 120.0° |
| C21 | C22 | C23 | H32 | 0.0° | 0.0° |
| C21 | C22 | C27 | H35 | 0.1° | 0.0° |
| C22 | C23 | C24 | H32 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C23 | C22 | C27 | C26 | 0.6° | 0.6° |
| C23 | C22 | C21 | H31 | 17.8° | 30.0° |
| C23 | C22 | C21 | H30 | 103.1° | 150.0° |
| C22 | C23 | C24 | H33 | 179.7° | 180.0° |
| C23 | C22 | C27 | H35 | 179.4° | 179.7° |
| C27 | C22 | C23 | C24 | 0.6° | 0.3° |
| C22 | C27 | C26 | C25 | 0.2° | 0.6° |
| C22 | C27 | C26 | H35 | 180.0° | 179.7° |
| C27 | C22 | C21 | H31 | 161.5° | 149.7° |
| C27 | C22 | C21 | H30 | 77.5° | 29.7° |
| C27 | C22 | C23 | H32 | 179.3° | 179.7° |
| C22 | C27 | C26 | H34 | 179.8° | 179.7° |
| C23 | C24 | C25 | H33 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | O3 | 179.9° | 179.9° |
| C24 | C25 | C26 | O3 | 179.9° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.3° |
| C24 | C25 | O3 | C28 | 98.9° | 180.0° |
| C25 | C24 | C23 | H32 | 179.7° | 180.0° |
| C24 | C25 | C26 | H34 | 179.9° | 180.0° |
| C25 | C26 | C27 | H34 | 180.0° | 179.7° |
| C26 | C25 | O3 | C28 | 80.9° | 0.1° |
| C26 | C25 | C24 | H33 | 179.9° | 179.9° |
| C25 | C26 | C27 | H35 | 179.8° | 179.7° |
| O3 | C25 | C26 | C27 | 180.0° | 179.8° |
| C25 | O3 | C28 | C29 | 137.2° | 179.9° |
| O3 | C25 | C24 | H33 | 0.0° | 0.0° |
| O3 | C25 | C26 | H34 | 0.0° | 0.1° |
| C25 | O3 | C28 | H36 | 102.8° | 60.1° |
| C25 | O3 | C28 | H37 | 17.3° | 60.0° |
| O3 | C28 | C29 | H36 | 120.0° | 120.0° |
| O3 | C28 | C29 | H37 | 119.9° | 120.0° |
| O3 | C28 | C29 | C30 | 104.3° | 175.0° |
| O3 | C28 | C29 | O4 | 135.8° | 65.0° |
| O3 | C28 | H36 | H37 | 120.1° | 120.0° |
| O3 | C28 | C29 | H38 | 14.6° | 55.0° |
| C28 | C29 | C30 | O4 | 119.5° | 120.0° |
| C28 | C29 | C30 | H38 | 119.0° | 120.0° |
| C28 | C29 | O4 | H38 | 120.1° | 120.0° |
| C28 | C29 | C30 | N5 | 121.3° | 180.0° |
| C29 | C28 | H36 | H37 | 120.1° | 120.0° |
| C28 | C29 | C30 | H39 | 1.4° | 60.0° |
| C28 | C29 | C30 | H40 | 118.9° | 59.9° |
| C28 | C29 | O4 | H41 | 180.0° | 59.9° |
| C30 | C29 | O4 | H38 | 120.4° | 119.9° |
| C29 | C30 | N5 | H39 | 119.9° | 120.0° |
| C29 | C30 | N5 | H40 | 119.8° | 120.0° |
| C29 | C30 | N5 | C31 | 122.8° | 180.0° |
| C30 | C29 | C28 | H36 | 135.7° | 55.0° |
| C30 | C29 | C28 | H37 | 15.6° | 65.0° |
| C29 | C30 | H39 | H40 | 120.4° | 119.9° |
| C29 | C30 | N5 | H53 | 117.2° | 56.1° |
| C30 | C29 | O4 | H41 | 60.5° | 60.1° |
| O4 | C29 | C30 | N5 | 1.8° | 60.0° |
| O4 | C29 | C28 | H36 | 15.8° | 175.0° |
| O4 | C29 | C28 | H37 | 104.3° | 55.0° |
| O4 | C29 | C30 | H39 | 118.1° | 60.1° |
| O4 | C29 | C30 | H40 | 121.6° | 180.0° |
| C30 | N5 | C31 | H53 | 120.0° | 124.0° |
| C30 | N5 | C31 | C32 | 161.2° | 85.0° |
| C30 | N5 | C31 | C33 | 79.5° | 154.9° |
| N5 | C30 | C29 | H38 | 119.8° | 60.0° |
| N5 | C30 | H39 | H40 | 120.4° | 120.0° |
| C30 | N5 | C31 | H43 | 40.4° | 35.0° |
| N5 | C31 | C32 | C33 | 118.7° | 120.0° |
| N5 | C31 | C32 | H43 | 121.5° | 119.9° |
| N5 | C31 | C33 | H43 | 120.5° | 119.9° |
| C31 | N5 | C30 | H39 | 2.9° | 59.9° |
| C31 | N5 | C30 | H40 | 117.4° | 60.0° |
| N5 | C31 | C32 | H44 | 180.0° | 60.0° |
| N5 | C31 | C32 | H45 | 60.0° | 60.0° |
| N5 | C31 | C32 | H46 | 60.0° | 180.0° |
| N5 | C31 | C33 | H47 | 180.0° | 60.1° |
| N5 | C31 | C33 | H49 | 60.0° | 60.0° |
| N5 | C31 | C33 | H48 | 60.0° | 180.0° |
| C32 | C31 | C33 | H43 | 119.8° | 120.1° |
| C31 | C32 | H44 | H45 | 120.0° | 120.0° |
| C31 | C32 | H44 | H46 | 120.0° | 120.0° |
| C31 | C32 | H45 | H46 | 120.0° | 120.0° |
| C32 | C31 | C33 | H47 | 60.4° | 60.0° |
| C32 | C31 | C33 | H49 | 179.7° | 180.0° |
| C32 | C31 | C33 | H48 | 59.7° | 60.0° |
| C32 | C31 | N5 | H53 | 78.8° | 39.0° |
| C33 | C31 | C32 | H44 | 61.3° | 180.0° |
| C33 | C31 | C32 | H45 | 58.7° | 60.0° |
| C33 | C31 | C32 | H46 | 178.6° | 60.0° |
| C31 | C33 | H47 | H49 | 120.0° | 120.1° |
| C31 | C33 | H47 | H48 | 120.0° | 119.9° |
| C31 | C33 | H49 | H48 | 120.0° | 120.0° |
| C33 | C31 | N5 | H53 | 40.5° | 81.0° |
| H3 | C4 | C5 | H4 | 0.0° | 0.0° |
| H3 | C4 | C3 | H2 | 0.0° | 0.2° |
| H19 | C14 | C13 | H17 | 72.2° | 60.0° |
| H19 | C14 | C13 | H18 | 48.4° | 180.0° |
| H19 | C14 | C15 | H21 | 121.9° | 180.0° |
| H19 | C14 | C15 | H22 | 116.7° | 60.0° |
| H20 | C14 | C13 | H17 | 167.1° | 179.9° |
| H20 | C14 | C13 | H18 | 72.3° | 59.9° |
| H20 | C14 | C15 | H21 | 1.2° | 60.0° |
| H20 | C14 | C15 | H22 | 122.6° | 180.0° |
| H12 | C11 | C10 | H11 | 71.8° | 65.0° |
| H12 | C11 | C10 | H10 | 167.9° | 175.0° |
| H12 | C11 | C12 | H14 | 80.7° | 179.9° |
| H12 | C11 | C12 | H13 | 39.5° | 60.0° |
| H12 | C11 | O2 | H15 | 58.7° | 179.9° |
| H6 | C7 | C8 | H7 | 153.4° | 180.0° |
| H6 | C7 | C8 | H50 | 34.3° | 60.0° |
| H5 | C7 | C8 | H7 | 86.6° | 60.0° |
| H5 | C7 | C8 | H50 | 154.4° | 180.0° |
| H7 | C8 | C9 | H9 | 59.5° | 180.0° |
| H7 | C8 | C9 | H8 | 179.5° | 60.0° |
| H7 | C8 | C9 | H51 | 60.5° | 60.1° |
| H50 | C8 | C9 | H9 | 59.5° | 60.0° |
| H50 | C8 | C9 | H8 | 60.5° | 180.0° |
| H50 | C8 | C9 | H51 | 179.5° | 60.0° |
| H9 | C9 | H8 | H51 | 120.0° | 120.0° |
| H14 | C12 | N1 | H16 | 168.6° | 176.1° |
| H13 | C12 | N1 | H16 | 48.4° | 63.9° |
| H17 | C13 | N1 | H16 | 99.1° | 63.9° |
| H18 | C13 | N1 | H16 | 140.4° | 176.0° |
| H2 | C3 | C2 | H1 | 0.0° | 0.2° |
| H24 | C18 | C19 | H27 | 35.4° | 60.0° |
| H24 | C18 | C19 | H26 | 83.6° | 180.0° |
| H25 | C18 | C19 | H27 | 154.0° | 180.0° |
| H25 | C18 | C19 | H26 | 34.9° | 60.0° |
| H27 | C19 | C20 | H28 | 145.2° | 180.0° |
| H27 | C19 | C20 | H29 | 26.0° | 60.0° |
| H26 | C19 | C20 | H28 | 95.8° | 60.0° |
| H26 | C19 | C20 | H29 | 145.1° | 180.0° |
| H28 | C20 | C21 | H31 | 133.4° | 180.0° |
| H28 | C20 | C21 | H30 | 105.6° | 60.0° |
| H29 | C20 | C21 | H31 | 14.2° | 60.0° |
| H29 | C20 | C21 | H30 | 135.2° | 180.0° |
| H32 | C23 | C24 | H33 | 0.3° | 0.0° |
| H34 | C26 | C27 | H35 | 0.2° | 0.0° |
| H36 | C28 | C29 | H38 | 105.3° | 65.0° |
| H37 | C28 | C29 | H38 | 134.6° | 175.0° |
| H38 | C29 | C30 | H39 | 120.4° | 180.0° |
| H38 | C29 | C30 | H40 | 0.1° | 60.0° |
| H38 | C29 | O4 | H41 | 59.9° | 180.0° |
| H39 | C30 | N5 | H53 | 122.9° | 176.1° |
| H40 | C30 | N5 | H53 | 2.6° | 63.9° |
| H43 | C31 | C32 | H44 | 58.5° | 60.0° |
| H43 | C31 | C32 | H45 | 178.5° | 180.0° |
| H43 | C31 | C32 | H46 | 61.5° | 60.1° |
| H43 | C31 | C33 | H47 | 59.5° | 180.0° |
| H43 | C31 | C33 | H49 | 60.5° | 59.9° |
| H43 | C31 | C33 | H48 | 179.5° | 60.1° |
| H43 | C31 | N5 | H53 | 160.4° | 159.0° |
| H44 | C32 | H45 | H46 | 120.0° | 119.9° |
| H47 | C33 | H49 | H48 | 120.0° | 120.0° |
