A1INV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | sing | 1.53Å | 1.50Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.49Å | |
| C20 | C19 | sing | 1.52Å | 1.53Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C19 | N4 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | sing | 1.51Å | 1.53Å | |
| N4 | C24 | sing | 1.35Å | 1.34Å | |
| N4 | C23 | sing | 1.46Å | 1.49Å | |
| O6 | C24 | doub | 1.22Å | 1.21Å | |
| C24 | C25 | sing | 1.50Å | 1.53Å | |
| C26 | C25 | sing | 1.53Å | 1.55Å | |
| C26 | C31 | sing | 1.53Å | 1.52Å | |
| O5 | C18 | doub | 1.21Å | 1.20Å | |
| C30 | C31 | sing | 1.53Å | 1.55Å | |
| C18 | O4 | sing | 1.34Å | 1.33Å | |
| C25 | C4 | sing | 1.51Å | 1.53Å | |
| O4 | C17 | sing | 1.45Å | 1.47Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C14 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C9 | sing | 1.53Å | 1.50Å | |
| C6 | O3 | sing | 1.36Å | 1.39Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C12 | sing | 1.47Å | 1.46Å | |
| N1 | N3 | sing | 1.29Å | 1.34Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.36Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O3 | C9 | sing | 1.43Å | 1.44Å | |
| C7 | O2 | sing | 1.36Å | 1.38Å | |
| N2 | N3 | doub | 1.29Å | 1.32Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| O2 | C8 | sing | 1.43Å | 1.46Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | C29 | 114.5° | 109.5° |
| C28 | C27 | C26 | 112.5° | 109.5° |
| C28 | C27 | H36 | 108.7° | 109.5° |
| C28 | C27 | H35 | 108.7° | 109.5° |
| C27 | C28 | H37 | 108.2° | 109.5° |
| C27 | C28 | H38 | 108.2° | 109.5° |
| C28 | C29 | C30 | 109.0° | 109.5° |
| C29 | C28 | H37 | 108.2° | 109.5° |
| C29 | C28 | H38 | 108.2° | 109.5° |
| C28 | C29 | H39 | 109.6° | 109.5° |
| C28 | C29 | H40 | 109.6° | 109.5° |
| C21 | C20 | C19 | 115.5° | 110.9° |
| C20 | C21 | C22 | 108.9° | 109.6° |
| C21 | C20 | H26 | 107.9° | 109.3° |
| C21 | C20 | H25 | 108.0° | 109.2° |
| C20 | C21 | H27 | 109.6° | 109.8° |
| C20 | C21 | H28 | 109.6° | 109.3° |
| C20 | C19 | N4 | 109.7° | 109.6° |
| C20 | C19 | C18 | 108.2° | 110.5° |
| C20 | C19 | H24 | 108.5° | 108.9° |
| C19 | C20 | H26 | 107.9° | 109.3° |
| C19 | C20 | H25 | 107.9° | 109.2° |
| C27 | C26 | C25 | 111.4° | 109.5° |
| C27 | C26 | C31 | 109.1° | 109.5° |
| C27 | C26 | H34 | 107.6° | 109.5° |
| C26 | C27 | H36 | 108.7° | 109.5° |
| C26 | C27 | H35 | 108.7° | 109.5° |
| C21 | C22 | C23 | 112.2° | 109.2° |
| C22 | C21 | H27 | 109.6° | 109.8° |
| C22 | C21 | H28 | 109.6° | 109.3° |
| C21 | C22 | H29 | 108.8° | 109.6° |
| C21 | C22 | H30 | 108.8° | 109.6° |
| C29 | C30 | C31 | 109.9° | 109.5° |
| C30 | C29 | H39 | 109.6° | 109.5° |
| C30 | C29 | H40 | 109.6° | 109.5° |
| C29 | C30 | H41 | 109.4° | 109.5° |
| C29 | C30 | H42 | 109.4° | 109.5° |
| C22 | C23 | N4 | 114.0° | 109.5° |
| C23 | C22 | H29 | 108.7° | 109.4° |
| C23 | C22 | H30 | 108.7° | 109.4° |
| C22 | C23 | H31 | 108.3° | 109.2° |
| C22 | C23 | H32 | 108.3° | 108.8° |
| N4 | C19 | C18 | 112.7° | 110.1° |
| C19 | N4 | C24 | 118.6° | 119.2° |
| C19 | N4 | C23 | 118.9° | 119.2° |
| N4 | C19 | H24 | 109.2° | 109.0° |
| C19 | C18 | O5 | 125.3° | 121.1° |
| C19 | C18 | O4 | 109.8° | 119.0° |
| C18 | C19 | H24 | 108.5° | 108.8° |
| C24 | N4 | C23 | 121.3° | 121.6° |
| N4 | C24 | O6 | 118.9° | 118.8° |
| N4 | C24 | C25 | 118.9° | 121.8° |
| N4 | C23 | H31 | 108.3° | 109.5° |
| N4 | C23 | H32 | 108.3° | 110.5° |
| O6 | C24 | C25 | 121.4° | 119.3° |
| C24 | C25 | C26 | 110.2° | 109.0° |
| C24 | C25 | C4 | 111.1° | 111.2° |
| C24 | C25 | H33 | 108.4° | 110.1° |
| C25 | C26 | C31 | 113.1° | 109.5° |
| C26 | C25 | C4 | 110.5° | 109.1° |
| C26 | C25 | H33 | 108.2° | 109.0° |
| C25 | C26 | H34 | 107.5° | 109.5° |
| C26 | C31 | C30 | 112.6° | 109.5° |
| C31 | C26 | H34 | 107.8° | 109.4° |
| C26 | C31 | H44 | 108.7° | 109.5° |
| C26 | C31 | H43 | 108.7° | 109.5° |
| O5 | C18 | O4 | 124.4° | 119.9° |
| C31 | C30 | H41 | 109.4° | 109.5° |
| C31 | C30 | H42 | 109.4° | 109.5° |
| C30 | C31 | H44 | 108.7° | 109.5° |
| C30 | C31 | H43 | 108.7° | 109.5° |
| C18 | O4 | C17 | 118.2° | 117.4° |
| C25 | C4 | C5 | 122.0° | 121.0° |
| C25 | C4 | C3 | 119.1° | 119.2° |
| C4 | C25 | H33 | 108.3° | 108.4° |
| O4 | C17 | C16 | 113.9° | 109.2° |
| O4 | C17 | H23 | 108.3° | 109.5° |
| O4 | C17 | H22 | 108.4° | 109.5° |
| C5 | C4 | C3 | 118.9° | 119.8° |
| C4 | C5 | C6 | 121.8° | 120.5° |
| C4 | C5 | H5 | 119.1° | 120.5° |
| C4 | C3 | C2 | 119.8° | 120.3° |
| C4 | C3 | H4 | 120.1° | 120.3° |
| C5 | C6 | O3 | 123.7° | 120.6° |
| C5 | C6 | C7 | 119.3° | 119.7° |
| C6 | C5 | H5 | 119.1° | 119.0° |
| C3 | C2 | C7 | 121.0° | 120.0° |
| C3 | C2 | O1 | 124.8° | 120.0° |
| C2 | C3 | H4 | 120.1° | 119.5° |
| C16 | C15 | C14 | 115.8° | 109.6° |
| C15 | C16 | C17 | 115.9° | 109.8° |
| C16 | C15 | H19 | 107.9° | 109.5° |
| C16 | C15 | H18 | 107.9° | 109.4° |
| C15 | C16 | H20 | 107.9° | 109.4° |
| C15 | C16 | H21 | 107.9° | 109.5° |
| C15 | C14 | C13 | 129.6° | 126.5° |
| C15 | C14 | N2 | 123.0° | 127.1° |
| C14 | C15 | H19 | 107.8° | 109.5° |
| C14 | C15 | H18 | 107.9° | 109.4° |
| C17 | C16 | H20 | 107.8° | 109.3° |
| C17 | C16 | H21 | 107.8° | 109.4° |
| C16 | C17 | H23 | 108.4° | 109.6° |
| C16 | C17 | H22 | 108.3° | 109.4° |
| C14 | C13 | N1 | 105.9° | 106.3° |
| C13 | C14 | N2 | 107.0° | 106.4° |
| C14 | C13 | H17 | 127.0° | 126.6° |
| C13 | N1 | C12 | 129.8° | 125.9° |
| C13 | N1 | N3 | 110.7° | 108.2° |
| N1 | C13 | H17 | 127.1° | 127.1° |
| C14 | N2 | N3 | 110.0° | 108.9° |
| C12 | C11 | C9 | 111.0° | 110.6° |
| C11 | C12 | N1 | 111.5° | 109.7° |
| C12 | C11 | H14 | 109.1° | 109.2° |
| C12 | C11 | H13 | 109.1° | 110.0° |
| C11 | C12 | H15 | 108.9° | 110.7° |
| C11 | C12 | H16 | 109.0° | 109.1° |
| C11 | C9 | O3 | 113.3° | 108.8° |
| C11 | C9 | C10 | 108.0° | 109.8° |
| C9 | C11 | H14 | 109.1° | 109.0° |
| C9 | C11 | H13 | 109.1° | 109.2° |
| C11 | C9 | H9 | 108.7° | 109.2° |
| O3 | C6 | C7 | 116.9° | 119.8° |
| C6 | O3 | C9 | 123.7° | 120.1° |
| C6 | C7 | C2 | 119.1° | 119.8° |
| C6 | C7 | O2 | 119.8° | 120.1° |
| C12 | N1 | N3 | 119.4° | 125.9° |
| N1 | C12 | H15 | 109.0° | 109.6° |
| N1 | C12 | H16 | 109.0° | 108.9° |
| N1 | N3 | N2 | 106.2° | 110.2° |
| C7 | C2 | O1 | 114.0° | 120.0° |
| C2 | C7 | O2 | 121.1° | 120.1° |
| C2 | O1 | C1 | 119.4° | 117.0° |
| O1 | C1 | H2 | 109.5° | 109.4° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O3 | C9 | C10 | 108.7° | 110.3° |
| O3 | C9 | H9 | 109.5° | 109.3° |
| C7 | O2 | C8 | 115.5° | 117.0° |
| C10 | C9 | H9 | 108.5° | 109.4° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.4° |
| O2 | C8 | H7 | 109.5° | 109.5° |
| O2 | C8 | H8 | 109.5° | 109.5° |
| O2 | C8 | H6 | 109.5° | 109.4° |
| H14 | C11 | H13 | 109.5° | 108.8° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H7 | C8 | H6 | 109.4° | 109.5° |
| H8 | C8 | H6 | 109.4° | 109.5° |
| H12 | C10 | H10 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 108.8° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H19 | C15 | H18 | 109.5° | 109.4° |
| H20 | C16 | H21 | 109.5° | 109.3° |
| H23 | C17 | H22 | 109.4° | 109.6° |
| H26 | C20 | H25 | 109.5° | 109.0° |
| H27 | C21 | H28 | 109.5° | 109.1° |
| H29 | C22 | H30 | 109.5° | 109.5° |
| H31 | C23 | H32 | 109.5° | 109.3° |
| H36 | C27 | H35 | 109.5° | 109.5° |
| H37 | C28 | H38 | 109.5° | 109.4° |
| H39 | C29 | H40 | 109.5° | 109.5° |
| H41 | C30 | H42 | 109.4° | 109.5° |
| H44 | C31 | H43 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | C29 | H37 | 120.7° | 120.0° |
| C27 | C28 | C29 | H38 | 120.8° | 120.0° |
| C28 | C27 | C26 | H36 | 120.4° | 120.0° |
| C28 | C27 | C26 | H35 | 120.5° | 120.0° |
| C27 | C28 | C29 | C30 | 55.1° | 60.0° |
| C28 | C27 | C26 | C25 | 177.4° | 180.0° |
| C28 | C27 | C26 | C31 | 51.8° | 60.0° |
| C28 | C27 | C26 | H34 | 64.9° | 60.0° |
| C28 | C27 | H36 | H35 | 118.6° | 120.0° |
| C27 | C28 | H37 | H38 | 117.7° | 120.0° |
| C27 | C28 | C29 | H39 | 64.9° | 60.0° |
| C27 | C28 | C29 | H40 | 175.0° | 180.0° |
| C29 | C28 | C27 | C26 | 53.5° | 60.0° |
| C28 | C29 | C30 | H39 | 119.9° | 120.0° |
| C28 | C29 | C30 | H40 | 119.9° | 120.0° |
| C28 | C29 | C30 | C31 | 56.0° | 60.0° |
| C29 | C28 | C27 | H36 | 174.0° | 60.0° |
| C29 | C28 | C27 | H35 | 66.9° | 180.0° |
| C29 | C28 | H37 | H38 | 117.7° | 120.0° |
| C28 | C29 | H39 | H40 | 120.2° | 120.0° |
| C28 | C29 | C30 | H41 | 176.0° | 180.0° |
| C28 | C29 | C30 | H42 | 64.1° | 60.0° |
| C21 | C20 | C19 | H26 | 120.9° | 120.5° |
| C21 | C20 | C19 | H25 | 120.9° | 120.3° |
| C20 | C21 | C22 | H27 | 119.9° | 120.7° |
| C20 | C21 | C22 | H28 | 119.9° | 119.7° |
| C20 | C21 | C22 | C23 | 54.6° | 60.5° |
| C21 | C20 | C19 | N4 | 51.1° | 51.6° |
| C21 | C20 | C19 | C18 | 72.2° | 69.9° |
| C21 | C20 | C19 | H24 | 170.3° | 170.7° |
| C21 | C20 | H26 | H25 | 117.3° | 119.3° |
| C20 | C21 | H27 | H28 | 120.3° | 119.7° |
| C20 | C21 | C22 | H29 | 175.0° | 179.6° |
| C20 | C21 | C22 | H30 | 65.8° | 59.3° |
| C19 | C20 | C21 | C22 | 59.4° | 59.4° |
| C20 | C19 | N4 | C18 | 120.6° | 121.7° |
| C20 | C19 | N4 | H24 | 118.7° | 119.0° |
| C20 | C19 | C18 | H24 | 117.5° | 119.5° |
| C20 | C19 | N4 | C24 | 151.9° | 128.5° |
| C20 | C19 | N4 | C23 | 40.5° | 50.3° |
| C20 | C19 | C18 | O5 | 54.7° | 67.2° |
| C20 | C19 | C18 | O4 | 116.9° | 112.6° |
| C19 | C20 | H26 | H25 | 117.3° | 119.2° |
| C19 | C20 | C21 | H27 | 60.5° | 61.2° |
| C19 | C20 | C21 | H28 | 179.3° | 179.1° |
| C27 | C26 | C25 | C24 | 63.8° | 60.5° |
| C27 | C26 | C25 | C31 | 123.4° | 120.0° |
| C27 | C26 | C25 | H34 | 117.7° | 120.0° |
| C27 | C26 | C31 | H34 | 116.7° | 120.0° |
| C27 | C26 | C31 | C30 | 55.5° | 60.0° |
| C27 | C26 | C25 | C4 | 173.0° | 61.0° |
| C27 | C26 | C25 | H33 | 54.5° | 179.3° |
| C26 | C27 | H36 | H35 | 118.6° | 120.0° |
| C26 | C27 | C28 | H37 | 174.3° | 180.0° |
| C26 | C27 | C28 | H38 | 67.2° | 60.0° |
| C27 | C26 | C31 | H44 | 176.0° | 180.0° |
| C27 | C26 | C31 | H43 | 65.0° | 60.0° |
| C21 | C22 | C23 | H29 | 120.4° | 120.0° |
| C21 | C22 | C23 | H30 | 120.4° | 120.0° |
| C21 | C22 | C23 | N4 | 45.7° | 54.8° |
| C22 | C21 | C20 | H26 | 61.5° | 179.9° |
| C22 | C21 | C20 | H25 | 179.8° | 60.9° |
| C22 | C21 | H27 | H28 | 120.3° | 119.7° |
| C21 | C22 | H29 | H30 | 118.8° | 120.3° |
| C21 | C22 | C23 | H31 | 75.0° | 65.2° |
| C21 | C22 | C23 | H32 | 166.3° | 175.7° |
| C29 | C30 | C31 | C26 | 59.3° | 60.0° |
| C29 | C30 | C31 | H41 | 120.1° | 120.0° |
| C29 | C30 | C31 | H42 | 120.1° | 120.0° |
| C30 | C29 | C28 | H37 | 175.8° | 180.0° |
| C30 | C29 | C28 | H38 | 65.7° | 60.0° |
| C30 | C29 | H39 | H40 | 120.2° | 120.0° |
| C29 | C30 | H41 | H42 | 119.8° | 120.0° |
| C29 | C30 | C31 | H44 | 179.8° | 180.0° |
| C29 | C30 | C31 | H43 | 61.2° | 60.0° |
| C22 | C23 | N4 | C19 | 39.7° | 52.3° |
| C22 | C23 | N4 | C24 | 153.0° | 126.6° |
| C22 | C23 | N4 | H31 | 120.7° | 119.7° |
| C22 | C23 | N4 | H32 | 120.7° | 119.8° |
| C23 | C22 | C21 | H27 | 65.3° | 60.2° |
| C23 | C22 | C21 | H28 | 174.5° | 179.8° |
| C23 | C22 | H29 | H30 | 118.7° | 119.9° |
| C22 | C23 | H31 | H32 | 117.9° | 118.9° |
| N4 | C19 | C18 | H24 | 121.1° | 119.3° |
| C19 | N4 | C24 | C23 | 167.4° | 178.8° |
| C19 | N4 | C24 | O6 | 0.8° | 8.6° |
| C19 | N4 | C24 | C25 | 170.8° | 173.1° |
| N4 | C19 | C18 | O5 | 176.2° | 53.9° |
| N4 | C19 | C18 | O4 | 4.5° | 126.2° |
| N4 | C19 | C20 | H26 | 69.8° | 172.1° |
| N4 | C19 | C20 | H25 | 171.9° | 68.7° |
| C19 | N4 | C23 | H31 | 81.0° | 67.4° |
| C19 | N4 | C23 | H32 | 160.4° | 172.1° |
| C18 | C19 | N4 | C24 | 87.6° | 109.7° |
| C18 | C19 | N4 | C23 | 80.1° | 71.4° |
| C19 | C18 | O5 | O4 | 170.5° | 179.9° |
| C19 | C18 | O4 | C17 | 171.9° | 178.7° |
| C18 | C19 | C20 | H26 | 166.9° | 50.6° |
| C18 | C19 | C20 | H25 | 48.6° | 169.8° |
| N4 | C24 | O6 | C25 | 169.8° | 178.4° |
| N4 | C24 | C25 | C26 | 153.8° | 106.3° |
| N4 | C24 | C25 | C4 | 83.4° | 133.4° |
| C24 | N4 | C19 | H24 | 33.1° | 9.5° |
| C24 | N4 | C23 | H31 | 86.3° | 113.7° |
| C24 | N4 | C23 | H32 | 32.3° | 6.7° |
| N4 | C24 | C25 | H33 | 35.5° | 13.3° |
| C23 | N4 | C24 | O6 | 166.6° | 170.3° |
| C23 | N4 | C24 | C25 | 3.5° | 8.1° |
| C23 | N4 | C19 | H24 | 159.2° | 169.4° |
| N4 | C23 | C22 | H29 | 166.1° | 174.8° |
| N4 | C23 | C22 | H30 | 74.8° | 65.2° |
| N4 | C23 | H31 | H32 | 117.9° | 121.2° |
| O6 | C24 | C25 | C26 | 36.4° | 72.1° |
| O6 | C24 | C25 | C4 | 86.4° | 48.2° |
| O6 | C24 | C25 | H33 | 154.7° | 168.4° |
| C24 | C25 | C26 | C4 | 123.2° | 121.5° |
| C24 | C25 | C26 | H33 | 118.4° | 120.2° |
| C24 | C25 | C26 | C31 | 172.8° | 59.5° |
| C24 | C25 | C4 | H33 | 118.9° | 121.2° |
| C24 | C25 | C4 | C5 | 131.0° | 6.2° |
| C24 | C25 | C4 | C3 | 49.9° | 174.1° |
| C24 | C25 | C26 | H34 | 53.9° | 179.4° |
| C25 | C26 | C31 | H34 | 118.7° | 120.0° |
| C25 | C26 | C31 | C30 | 179.9° | 180.0° |
| C26 | C25 | C4 | H33 | 118.4° | 118.6° |
| C26 | C25 | C4 | C5 | 106.3° | 126.4° |
| C26 | C25 | C4 | C3 | 72.8° | 53.9° |
| C25 | C26 | C27 | H36 | 62.1° | 60.0° |
| C25 | C26 | C27 | H35 | 57.0° | 60.0° |
| C25 | C26 | C31 | H44 | 59.4° | 60.0° |
| C25 | C26 | C31 | H43 | 59.6° | 60.0° |
| C26 | C31 | C30 | H44 | 120.5° | 120.1° |
| C26 | C31 | C30 | H43 | 120.5° | 120.0° |
| C31 | C26 | C25 | C4 | 49.6° | 179.0° |
| C31 | C26 | C25 | H33 | 68.8° | 60.7° |
| C31 | C26 | C27 | H36 | 172.3° | 60.0° |
| C31 | C26 | C27 | H35 | 68.6° | 180.0° |
| C26 | C31 | C30 | H41 | 179.4° | 180.0° |
| C26 | C31 | C30 | H42 | 60.8° | 60.0° |
| C26 | C31 | H44 | H43 | 118.5° | 120.0° |
| O5 | C18 | O4 | C17 | 16.3° | 1.1° |
| O5 | C18 | C19 | H24 | 62.7° | 173.3° |
| C30 | C31 | C26 | H34 | 61.1° | 60.0° |
| C31 | C30 | C29 | H39 | 64.0° | 60.0° |
| C31 | C30 | C29 | H40 | 175.9° | 180.0° |
| C31 | C30 | H41 | H42 | 119.8° | 120.0° |
| C30 | C31 | H44 | H43 | 118.6° | 120.0° |
| C18 | O4 | C17 | C16 | 75.1° | 167.2° |
| C18 | O4 | C17 | H23 | 164.2° | 72.8° |
| C18 | O4 | C17 | H22 | 45.5° | 47.4° |
| O4 | C18 | C19 | H24 | 125.6° | 6.9° |
| C25 | C4 | C5 | C3 | 179.1° | 179.7° |
| C25 | C4 | C5 | C6 | 178.8° | 179.9° |
| C25 | C4 | C3 | C2 | 179.9° | 179.7° |
| C25 | C4 | C5 | H5 | 1.2° | 0.6° |
| C25 | C4 | C3 | H4 | 0.1° | 0.9° |
| C4 | C25 | C26 | H34 | 69.3° | 59.0° |
| O4 | C17 | C16 | C15 | 39.8° | 156.6° |
| O4 | C17 | C16 | H23 | 120.6° | 120.0° |
| O4 | C17 | C16 | H22 | 120.7° | 119.8° |
| O4 | C17 | C16 | H20 | 81.2° | 83.4° |
| O4 | C17 | C16 | H21 | 160.7° | 36.3° |
| O4 | C17 | H23 | H22 | 118.0° | 120.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.4° |
| C5 | C4 | C3 | C2 | 1.0° | 0.6° |
| C4 | C5 | C6 | O3 | 176.7° | 179.3° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C3 | H4 | 179.0° | 178.8° |
| C5 | C4 | C25 | H33 | 12.1° | 115.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C4 | C3 | C2 | H4 | 180.0° | 179.4° |
| C4 | C3 | C2 | C7 | 2.3° | 0.4° |
| C4 | C3 | C2 | O1 | 177.1° | 179.5° |
| C3 | C4 | C5 | H5 | 179.7° | 179.1° |
| C3 | C4 | C25 | H33 | 168.9° | 64.7° |
| C5 | C6 | O3 | C7 | 177.1° | 179.3° |
| C5 | C6 | C7 | C2 | 0.9° | 0.2° |
| C5 | C6 | O3 | C9 | 94.4° | 90.7° |
| C5 | C6 | C7 | O2 | 178.1° | 179.8° |
| C3 | C2 | C7 | C6 | 2.2° | 0.0° |
| C3 | C2 | C7 | O1 | 175.3° | 179.9° |
| C3 | C2 | O1 | C1 | 1.8° | 0.0° |
| C3 | C2 | C7 | O2 | 176.8° | 180.0° |
| C16 | C15 | C14 | H19 | 120.9° | 120.1° |
| C16 | C15 | C14 | H18 | 120.9° | 120.0° |
| C15 | C16 | C17 | H20 | 121.0° | 120.1° |
| C15 | C16 | C17 | H21 | 121.0° | 120.2° |
| C16 | C15 | C14 | C13 | 143.9° | 39.0° |
| C16 | C15 | C14 | N2 | 43.6° | 140.9° |
| C16 | C15 | H19 | H18 | 117.1° | 119.9° |
| C15 | C16 | H20 | H21 | 117.1° | 119.9° |
| C15 | C16 | C17 | H23 | 80.9° | 36.6° |
| C15 | C16 | C17 | H22 | 160.4° | 83.6° |
| C14 | C15 | C16 | C17 | 62.3° | 93.3° |
| C15 | C14 | C13 | N2 | 173.4° | 179.9° |
| C15 | C14 | C13 | N1 | 176.1° | 179.2° |
| C15 | C14 | N2 | N3 | 177.1° | 179.5° |
| C15 | C14 | C13 | H17 | 3.9° | 0.8° |
| C14 | C15 | H19 | H18 | 117.1° | 119.9° |
| C14 | C15 | C16 | H20 | 176.8° | 146.7° |
| C14 | C15 | C16 | H21 | 58.7° | 26.9° |
| C17 | C16 | C15 | H19 | 176.9° | 26.8° |
| C17 | C16 | C15 | H18 | 58.7° | 146.7° |
| C17 | C16 | H20 | H21 | 117.0° | 119.8° |
| C16 | C17 | H23 | H22 | 118.0° | 120.1° |
| C14 | C13 | N1 | H17 | 180.0° | 180.0° |
| C14 | C13 | N1 | C12 | 176.7° | 179.1° |
| C14 | C13 | N1 | N3 | 1.3° | 0.7° |
| C13 | C14 | N2 | N3 | 3.1° | 0.4° |
| C13 | C14 | C15 | H19 | 95.2° | 81.1° |
| C13 | C14 | C15 | H18 | 22.9° | 158.9° |
| N1 | C13 | C14 | N2 | 2.7° | 0.7° |
| C13 | N1 | C12 | C11 | 92.4° | 34.6° |
| C13 | N1 | C12 | N3 | 177.9° | 179.8° |
| C13 | N1 | N3 | N2 | 0.6° | 0.5° |
| C13 | N1 | C12 | H15 | 27.9° | 87.1° |
| C13 | N1 | C12 | H16 | 147.3° | 153.9° |
| C14 | N2 | N3 | N1 | 2.3° | 0.1° |
| N2 | C14 | C13 | H17 | 177.3° | 179.4° |
| N2 | C14 | C15 | H19 | 77.3° | 99.0° |
| N2 | C14 | C15 | H18 | 164.6° | 20.9° |
| C12 | C11 | C9 | H14 | 120.2° | 120.1° |
| C12 | C11 | C9 | H13 | 120.2° | 121.2° |
| C11 | C12 | N1 | H15 | 120.3° | 121.7° |
| C11 | C12 | N1 | H16 | 120.3° | 119.3° |
| C11 | C12 | N1 | N3 | 85.5° | 145.2° |
| C12 | C11 | C9 | O3 | 149.4° | 167.3° |
| C12 | C11 | C9 | C10 | 90.1° | 71.9° |
| C12 | C11 | H14 | H13 | 119.3° | 120.1° |
| C12 | C11 | C9 | H9 | 27.5° | 48.0° |
| C11 | C12 | H15 | H16 | 119.1° | 119.9° |
| C11 | C9 | O3 | C6 | 71.5° | 139.8° |
| C9 | C11 | C12 | N1 | 70.6° | 134.1° |
| C11 | C9 | O3 | C10 | 120.1° | 120.5° |
| C11 | C9 | O3 | H9 | 121.5° | 119.2° |
| C11 | C9 | C10 | H9 | 117.7° | 119.8° |
| C9 | C11 | H14 | H13 | 119.3° | 119.0° |
| C11 | C9 | C10 | H12 | 180.0° | 60.0° |
| C11 | C9 | C10 | H10 | 60.0° | 180.0° |
| C11 | C9 | C10 | H11 | 60.0° | 60.0° |
| C9 | C11 | C12 | H15 | 169.1° | 13.0° |
| C9 | C11 | C12 | H16 | 49.7° | 106.7° |
| O3 | C6 | C7 | C2 | 178.2° | 179.5° |
| O3 | C6 | C7 | O2 | 0.9° | 0.5° |
| C6 | O3 | C9 | C10 | 168.3° | 19.3° |
| O3 | C6 | C5 | H5 | 3.3° | 1.3° |
| C6 | O3 | C9 | H9 | 50.0° | 101.0° |
| C6 | C7 | C2 | O2 | 179.1° | 180.0° |
| C6 | C7 | C2 | O1 | 177.5° | 179.9° |
| C7 | C6 | O3 | C9 | 88.5° | 90.0° |
| C6 | C7 | O2 | C8 | 103.6° | 90.0° |
| C7 | C6 | C5 | H5 | 179.7° | 179.5° |
| C12 | N1 | N3 | N2 | 178.8° | 179.3° |
| N1 | C12 | C11 | H14 | 169.1° | 105.9° |
| N1 | C12 | C11 | H13 | 49.6° | 13.4° |
| N1 | C12 | H15 | H16 | 119.1° | 119.0° |
| C12 | N1 | C13 | H17 | 3.3° | 0.9° |
| N3 | N1 | C12 | H15 | 154.2° | 93.1° |
| N3 | N1 | C12 | H16 | 34.8° | 25.9° |
| N3 | N1 | C13 | H17 | 178.6° | 179.3° |
| C7 | C2 | O1 | C1 | 173.2° | 179.9° |
| C2 | C7 | O2 | C8 | 77.3° | 90.0° |
| C7 | C2 | C3 | H4 | 177.7° | 179.0° |
| O1 | C2 | C7 | O2 | 1.5° | 0.1° |
| O1 | C2 | C3 | H4 | 2.9° | 1.1° |
| C2 | O1 | C1 | H2 | 180.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| C2 | O1 | C1 | H1 | 60.0° | 60.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O3 | C9 | C10 | H9 | 119.0° | 120.3° |
| O3 | C9 | C11 | H14 | 90.4° | 47.2° |
| O3 | C9 | C11 | H13 | 29.2° | 71.5° |
| O3 | C9 | C10 | H12 | 56.7° | 59.9° |
| O3 | C9 | C10 | H10 | 176.7° | 60.1° |
| O3 | C9 | C10 | H11 | 63.3° | 179.9° |
| C7 | O2 | C8 | H7 | 180.0° | 180.0° |
| C7 | O2 | C8 | H8 | 60.0° | 60.0° |
| C7 | O2 | C8 | H6 | 60.0° | 60.0° |
| C10 | C9 | C11 | H14 | 30.1° | 168.0° |
| C10 | C9 | C11 | H13 | 149.7° | 49.3° |
| C9 | C10 | H12 | H10 | 120.0° | 120.0° |
| C9 | C10 | H12 | H11 | 120.0° | 119.9° |
| C9 | C10 | H10 | H11 | 120.0° | 120.0° |
| O2 | C8 | H7 | H8 | 120.0° | 120.0° |
| O2 | C8 | H7 | H6 | 120.0° | 120.0° |
| O2 | C8 | H8 | H6 | 120.0° | 120.0° |
| H14 | C11 | C9 | H9 | 147.7° | 72.1° |
| H14 | C11 | C12 | H15 | 48.8° | 133.0° |
| H14 | C11 | C12 | H16 | 70.5° | 13.3° |
| H13 | C11 | C9 | H9 | 92.7° | 169.2° |
| H13 | C11 | C12 | H15 | 70.7° | 107.7° |
| H13 | C11 | C12 | H16 | 169.9° | 132.5° |
| H7 | C8 | H8 | H6 | 120.0° | 120.0° |
| H9 | C9 | C10 | H12 | 62.3° | 179.8° |
| H9 | C9 | C10 | H10 | 57.7° | 60.2° |
| H9 | C9 | C10 | H11 | 177.7° | 59.8° |
| H12 | C10 | H10 | H11 | 120.0° | 120.1° |
| H2 | C1 | H3 | H1 | 120.0° | 120.1° |
| H19 | C15 | C16 | H20 | 55.9° | 93.2° |
| H19 | C15 | C16 | H21 | 62.2° | 147.0° |
| H18 | C15 | C16 | H20 | 62.3° | 26.7° |
| H18 | C15 | C16 | H21 | 179.6° | 93.1° |
| H20 | C16 | C17 | H23 | 158.2° | 156.7° |
| H20 | C16 | C17 | H22 | 39.5° | 36.5° |
| H21 | C16 | C17 | H23 | 40.1° | 83.6° |
| H21 | C16 | C17 | H22 | 78.6° | 156.2° |
| H24 | C19 | C20 | H26 | 49.4° | 68.8° |
| H24 | C19 | C20 | H25 | 68.8° | 50.4° |
| H26 | C20 | C21 | H27 | 178.6° | 59.3° |
| H26 | C20 | C21 | H28 | 58.4° | 60.4° |
| H25 | C20 | C21 | H27 | 60.3° | 178.5° |
| H25 | C20 | C21 | H28 | 59.9° | 58.8° |
| H27 | C21 | C22 | H29 | 55.1° | 59.7° |
| H27 | C21 | C22 | H30 | 174.4° | 180.0° |
| H28 | C21 | C22 | H29 | 65.1° | 59.9° |
| H28 | C21 | C22 | H30 | 54.2° | 60.4° |
| H29 | C22 | C23 | H31 | 45.4° | 54.9° |
| H29 | C22 | C23 | H32 | 73.2° | 64.3° |
| H30 | C22 | C23 | H31 | 164.6° | 174.9° |
| H30 | C22 | C23 | H32 | 45.9° | 55.7° |
| H33 | C25 | C26 | H34 | 172.2° | 59.2° |
| H34 | C26 | C27 | H36 | 55.5° | 180.0° |
| H34 | C26 | C27 | H35 | 174.6° | 60.0° |
| H34 | C26 | C31 | H44 | 59.3° | 60.0° |
| H34 | C26 | C31 | H43 | 178.4° | 180.0° |
| H36 | C27 | C28 | H37 | 65.3° | 60.0° |
| H36 | C27 | C28 | H38 | 53.2° | NaN° |
| H35 | C27 | C28 | H37 | 53.8° | 60.0° |
| H35 | C27 | C28 | H38 | 172.3° | 60.0° |
| H37 | C28 | C29 | H39 | 55.9° | 60.0° |
| H37 | C28 | C29 | H40 | 64.3° | 60.0° |
| H38 | C28 | C29 | H39 | 174.4° | 180.0° |
| H38 | C28 | C29 | H40 | 54.2° | 60.0° |
| H39 | C29 | C30 | H41 | 56.1° | 60.0° |
| H39 | C29 | C30 | H42 | 176.0° | 180.0° |
| H40 | C29 | C30 | H41 | 64.0° | 60.0° |
| H40 | C29 | C30 | H42 | 55.8° | 60.0° |
| H41 | C30 | C31 | H44 | 60.2° | 60.0° |
| H41 | C30 | C31 | H43 | 58.9° | 60.0° |
| H42 | C30 | C31 | H44 | 59.7° | 60.0° |
| H42 | C30 | C31 | H43 | 178.7° | 180.0° |
