A1INN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C17 | N4 | sing | 1.46Å | 1.47Å | |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| N4 | C22 | sing | 1.34Å | 1.35Å | |
| N4 | C21 | sing | 1.47Å | 1.48Å | |
| O6 | C22 | doub | 1.21Å | 1.24Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| O5 | C16 | doub | 1.21Å | 1.19Å | |
| C16 | O4 | sing | 1.34Å | 1.35Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| C24 | C29 | sing | 1.53Å | 1.53Å | |
| C23 | C4 | sing | 1.51Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| O4 | C15 | sing | 1.45Å | 1.46Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.37Å | Aromatic |
| C13 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| C7 | O2 | sing | 1.43Å | 1.44Å | |
| C12 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.37Å | |
| C6 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.32Å | Aromatic |
| C2 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| N1 | N3 | sing | 1.29Å | 1.34Å | Aromatic |
| N1 | C11 | sing | 1.47Å | 1.46Å | |
| C8 | O3 | sing | 1.36Å | 1.38Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| O3 | C9 | sing | 1.43Å | 1.45Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | 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 | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 111.2° | 108.8° |
| C18 | C19 | C20 | 109.4° | 109.6° |
| C19 | C18 | H22 | 109.1° | 109.6° |
| C19 | C18 | H21 | 109.0° | 109.6° |
| C18 | C19 | H23 | 109.5° | 109.4° |
| C18 | C19 | H24 | 109.5° | 109.4° |
| C18 | C17 | N4 | 111.3° | 109.5° |
| C18 | C17 | C16 | 109.4° | 109.4° |
| C18 | C17 | H20 | 107.6° | 109.6° |
| C17 | C18 | H22 | 109.0° | 109.6° |
| C17 | C18 | H21 | 109.0° | 109.6° |
| C25 | C26 | C27 | 111.4° | 109.4° |
| C26 | C25 | C24 | 110.8° | 109.5° |
| C26 | C25 | H32 | 109.2° | 109.5° |
| C26 | C25 | H31 | 109.2° | 109.5° |
| C25 | C26 | H33 | 109.0° | 109.5° |
| C25 | C26 | H34 | 109.0° | 109.5° |
| C26 | C27 | C28 | 112.4° | 109.5° |
| C27 | C26 | H33 | 109.0° | 109.5° |
| C27 | C26 | H34 | 109.0° | 109.5° |
| C26 | C27 | H35 | 108.7° | 109.5° |
| C26 | C27 | H36 | 108.8° | 109.5° |
| C19 | C20 | C21 | 112.2° | 109.9° |
| C20 | C19 | H23 | 109.5° | 109.5° |
| C20 | C19 | H24 | 109.5° | 109.5° |
| C19 | C20 | H25 | 108.8° | 109.4° |
| C19 | C20 | H26 | 108.8° | 109.4° |
| C25 | C24 | C23 | 112.3° | 109.5° |
| C25 | C24 | C29 | 108.5° | 109.4° |
| C25 | C24 | H30 | 108.1° | 109.5° |
| C24 | C25 | H32 | 109.1° | 109.5° |
| C24 | C25 | H31 | 109.1° | 109.4° |
| C20 | C21 | N4 | 113.0° | 108.8° |
| C21 | C20 | H25 | 108.8° | 109.4° |
| C21 | C20 | H26 | 108.8° | 109.4° |
| C20 | C21 | H27 | 108.6° | 109.6° |
| C20 | C21 | H28 | 108.6° | 109.6° |
| N4 | C17 | C16 | 112.4° | 109.5° |
| C17 | N4 | C22 | 115.7° | 120.0° |
| C17 | N4 | C21 | 119.1° | 119.8° |
| N4 | C17 | H20 | 108.2° | 109.7° |
| C17 | C16 | O5 | 122.5° | 119.4° |
| C17 | C16 | O4 | 113.1° | 121.2° |
| C16 | C17 | H20 | 107.7° | 109.1° |
| C27 | C28 | C29 | 112.6° | 109.5° |
| C28 | C27 | H35 | 108.7° | 109.5° |
| C28 | C27 | H36 | 108.7° | 109.5° |
| C27 | C28 | H37 | 108.7° | 109.5° |
| C27 | C28 | H38 | 108.6° | 109.5° |
| C22 | N4 | C21 | 124.9° | 120.2° |
| N4 | C22 | O6 | 120.5° | 119.2° |
| N4 | C22 | C23 | 118.5° | 121.5° |
| N4 | C21 | H27 | 108.6° | 109.6° |
| N4 | C21 | H28 | 108.6° | 109.7° |
| O6 | C22 | C23 | 120.7° | 119.3° |
| C22 | C23 | C24 | 110.6° | 109.9° |
| C22 | C23 | C4 | 109.0° | 107.0° |
| C22 | C23 | H29 | 108.2° | 109.9° |
| O5 | C16 | O4 | 124.4° | 119.4° |
| C16 | O4 | C15 | 116.7° | 117.3° |
| C23 | C24 | C29 | 111.7° | 109.5° |
| C24 | C23 | C4 | 113.1° | 109.9° |
| C24 | C23 | H29 | 107.7° | 110.0° |
| C23 | C24 | H30 | 107.9° | 109.5° |
| C24 | C29 | C28 | 113.0° | 109.5° |
| C29 | C24 | H30 | 108.2° | 109.5° |
| C24 | C29 | H40 | 108.6° | 109.5° |
| C24 | C29 | H39 | 108.6° | 109.5° |
| C23 | C4 | C5 | 119.6° | 119.0° |
| C23 | C4 | C3 | 120.8° | 120.7° |
| C4 | C23 | H29 | 108.0° | 109.9° |
| C29 | C28 | H37 | 108.7° | 109.4° |
| C29 | C28 | H38 | 108.7° | 109.5° |
| C28 | C29 | H40 | 108.6° | 109.5° |
| C28 | C29 | H39 | 108.6° | 109.5° |
| O4 | C15 | C14 | 106.9° | 109.9° |
| O4 | C15 | H19 | 110.1° | 109.4° |
| O4 | C15 | H18 | 110.1° | 109.3° |
| C5 | C4 | C3 | 119.6° | 120.3° |
| C4 | C5 | C6 | 120.6° | 120.3° |
| C4 | C5 | H5 | 119.7° | 119.8° |
| C4 | C3 | C2 | 119.9° | 119.7° |
| C4 | C3 | H4 | 120.1° | 120.2° |
| C5 | C6 | O2 | 125.8° | 120.2° |
| C5 | C6 | C8 | 119.9° | 119.7° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C15 | C14 | C13 | 112.5° | 109.8° |
| C15 | C14 | H17 | 108.7° | 109.4° |
| C15 | C14 | H16 | 108.7° | 109.4° |
| C14 | C15 | H19 | 110.1° | 109.4° |
| C14 | C15 | H18 | 110.1° | 109.4° |
| C14 | C13 | C12 | 131.0° | 126.7° |
| C14 | C13 | N2 | 121.7° | 126.8° |
| C13 | C14 | H17 | 108.7° | 109.4° |
| C13 | C14 | H16 | 108.7° | 109.4° |
| C3 | C2 | C8 | 120.2° | 120.3° |
| C3 | C2 | O1 | 125.4° | 119.9° |
| C2 | C3 | H4 | 120.1° | 120.1° |
| C12 | C13 | N2 | 107.3° | 106.5° |
| C13 | C12 | N1 | 105.5° | 106.2° |
| C13 | C12 | H15 | 127.2° | 126.9° |
| C13 | N2 | N3 | 110.1° | 108.9° |
| C7 | O2 | C6 | 118.6° | 117.0° |
| O2 | C7 | H7 | 109.5° | 109.5° |
| O2 | C7 | H8 | 109.5° | 109.5° |
| O2 | C7 | H6 | 109.5° | 109.5° |
| C12 | N1 | N3 | 110.7° | 108.3° |
| C12 | N1 | C11 | 129.0° | 125.8° |
| N1 | C12 | H15 | 127.3° | 126.9° |
| O2 | C6 | C8 | 114.3° | 120.2° |
| C6 | C8 | C2 | 119.9° | 119.7° |
| C6 | C8 | O3 | 117.4° | 120.0° |
| N2 | N3 | N1 | 106.4° | 110.1° |
| C8 | C2 | O1 | 114.4° | 119.9° |
| C2 | C8 | O3 | 122.7° | 120.3° |
| C2 | O1 | C1 | 118.1° | 117.0° |
| N3 | N1 | C11 | 120.1° | 125.9° |
| N1 | C11 | C10 | 112.1° | 109.6° |
| N1 | C11 | H14 | 108.8° | 109.5° |
| N1 | C11 | H13 | 108.8° | 109.4° |
| C8 | O3 | C9 | 115.5° | 117.2° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| C11 | C10 | C9 | 114.3° | 109.5° |
| C10 | C11 | H14 | 108.8° | 109.4° |
| C10 | C11 | H13 | 108.8° | 109.5° |
| C11 | C10 | H12 | 108.3° | 109.5° |
| C11 | C10 | H11 | 108.2° | 109.5° |
| O3 | C9 | C10 | 109.7° | 109.7° |
| O3 | C9 | H9 | 109.4° | 109.4° |
| O3 | C9 | H10 | 109.4° | 109.4° |
| C10 | C9 | H9 | 109.4° | 109.5° |
| C10 | C9 | H10 | 109.4° | 109.4° |
| C9 | C10 | H12 | 108.2° | 109.5° |
| C9 | C10 | H11 | 108.2° | 109.4° |
| H17 | C14 | H16 | 109.5° | 109.4° |
| H14 | C11 | H13 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.4° | 109.4° |
| H7 | C7 | H6 | 109.5° | 109.5° |
| H8 | C7 | H6 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.4° |
| H12 | C10 | H11 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H19 | C15 | H18 | 109.5° | 109.4° |
| H22 | C18 | H21 | 109.4° | 109.7° |
| H23 | C19 | H24 | 109.4° | 109.5° |
| H25 | C20 | H26 | 109.4° | 109.3° |
| H27 | C21 | H28 | 109.4° | 109.6° |
| H32 | C25 | H31 | 109.4° | 109.5° |
| H33 | C26 | H34 | 109.4° | 109.5° |
| H35 | C27 | H36 | 109.5° | 109.4° |
| H37 | C28 | H38 | 109.5° | 109.5° |
| H40 | C29 | H39 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H22 | 120.3° | 119.8° |
| C19 | C18 | C17 | H21 | 120.3° | 119.8° |
| C18 | C19 | C20 | H23 | 120.0° | 120.0° |
| C18 | C19 | C20 | H24 | 120.0° | 120.0° |
| C18 | C19 | C20 | C21 | 56.4° | 61.5° |
| C19 | C18 | C17 | N4 | 53.6° | 54.0° |
| C19 | C18 | C17 | C16 | 71.3° | 66.0° |
| C19 | C18 | C17 | H20 | 172.0° | 174.3° |
| C19 | C18 | H22 | H21 | 119.2° | 120.3° |
| C18 | C19 | H23 | H24 | 120.0° | 119.9° |
| C18 | C19 | C20 | H25 | 176.8° | 178.3° |
| C18 | C19 | C20 | H26 | 64.0° | 58.6° |
| C17 | C18 | C19 | C20 | 61.2° | 61.5° |
| C18 | C17 | N4 | C16 | 123.1° | 119.9° |
| C18 | C17 | N4 | H20 | 118.1° | 120.4° |
| C18 | C17 | C16 | H20 | 116.7° | 119.9° |
| C18 | C17 | N4 | C22 | 141.8° | 127.5° |
| C18 | C17 | N4 | C21 | 43.7° | 51.8° |
| C18 | C17 | C16 | O5 | 50.0° | 64.5° |
| C18 | C17 | C16 | O4 | 131.2° | 115.4° |
| C17 | C18 | H22 | H21 | 119.2° | 120.3° |
| C17 | C18 | C19 | H23 | 58.8° | 58.5° |
| C17 | C18 | C19 | H24 | 178.8° | 178.5° |
| C25 | C26 | C27 | H33 | 120.3° | 120.0° |
| C25 | C26 | C27 | H34 | 120.3° | 120.0° |
| C26 | C25 | C24 | H32 | 120.2° | 120.1° |
| C26 | C25 | C24 | H31 | 120.2° | 120.0° |
| C25 | C26 | C27 | C28 | 53.0° | 60.0° |
| C26 | C25 | C24 | C23 | 176.5° | 180.0° |
| C26 | C25 | C24 | C29 | 59.5° | 60.0° |
| C26 | C25 | C24 | H30 | 57.5° | 60.0° |
| C26 | C25 | H32 | H31 | 119.4° | 120.0° |
| C25 | C26 | H33 | H34 | 119.1° | 120.0° |
| C25 | C26 | C27 | H35 | 67.4° | 60.0° |
| C25 | C26 | C27 | H36 | 173.5° | 180.0° |
| C27 | C26 | C25 | C24 | 59.4° | 60.0° |
| C26 | C27 | C28 | H35 | 120.4° | 120.0° |
| C26 | C27 | C28 | H36 | 120.5° | 120.0° |
| C26 | C27 | C28 | C29 | 48.7° | 60.0° |
| C27 | C26 | C25 | H32 | 179.6° | 60.0° |
| C27 | C26 | C25 | H31 | 60.9° | 179.9° |
| C27 | C26 | H33 | H34 | 119.1° | 120.0° |
| C26 | C27 | H35 | H36 | 118.7° | 120.0° |
| C26 | C27 | C28 | H37 | 169.2° | 180.0° |
| C26 | C27 | C28 | H38 | 71.8° | 60.0° |
| C19 | C20 | C21 | H25 | 120.4° | 120.1° |
| C19 | C20 | C21 | H26 | 120.4° | 120.2° |
| C19 | C20 | C21 | N4 | 45.0° | 53.0° |
| C20 | C19 | C18 | H22 | 59.1° | 178.7° |
| C20 | C19 | C18 | H21 | 178.5° | 58.3° |
| C20 | C19 | H23 | H24 | 120.0° | 120.0° |
| C19 | C20 | H25 | H26 | 118.8° | 119.8° |
| C19 | C20 | C21 | H27 | 75.5° | 66.8° |
| C19 | C20 | C21 | H28 | 165.6° | 172.9° |
| C25 | C24 | C23 | C22 | 71.5° | 60.0° |
| C25 | C24 | C23 | C29 | 122.2° | 120.0° |
| C25 | C24 | C23 | H30 | 119.1° | 120.0° |
| C25 | C24 | C29 | H30 | 117.0° | 120.0° |
| C25 | C24 | C23 | C4 | 165.8° | 177.6° |
| C25 | C24 | C29 | C28 | 55.6° | 60.0° |
| C25 | C24 | C23 | H29 | 46.5° | 61.2° |
| C24 | C25 | H32 | H31 | 119.4° | 119.9° |
| C24 | C25 | C26 | H33 | 179.6° | 180.0° |
| C24 | C25 | C26 | H34 | 61.0° | 60.0° |
| C25 | C24 | C29 | H40 | 176.1° | 180.0° |
| C25 | C24 | C29 | H39 | 64.9° | 60.1° |
| C20 | C21 | N4 | C17 | 39.5° | 50.9° |
| C20 | C21 | N4 | C22 | 146.6° | 128.4° |
| C20 | C21 | N4 | H27 | 120.5° | 119.8° |
| C20 | C21 | N4 | H28 | 120.5° | 119.8° |
| C21 | C20 | C19 | H23 | 63.6° | 58.5° |
| C21 | C20 | C19 | H24 | 176.4° | 178.5° |
| C21 | C20 | H25 | H26 | 118.8° | 119.8° |
| C20 | C21 | H27 | H28 | 118.4° | 120.3° |
| N4 | C17 | C16 | H20 | 119.1° | 120.0° |
| C17 | N4 | C22 | C21 | 174.1° | 179.3° |
| C17 | N4 | C22 | O6 | 5.6° | 28.4° |
| C17 | N4 | C22 | C23 | 179.3° | 151.5° |
| N4 | C17 | C16 | O5 | 174.2° | 55.5° |
| N4 | C17 | C16 | O4 | 7.0° | 124.6° |
| N4 | C17 | C18 | H22 | 66.7° | 173.8° |
| N4 | C17 | C18 | H21 | 173.8° | 65.8° |
| C17 | N4 | C21 | H27 | 81.0° | 68.9° |
| C17 | N4 | C21 | H28 | 160.0° | 170.7° |
| C16 | C17 | N4 | C22 | 95.1° | 112.6° |
| C16 | C17 | N4 | C21 | 79.4° | 68.1° |
| C17 | C16 | O5 | O4 | 178.7° | 179.9° |
| C17 | C16 | O4 | C15 | 175.2° | 178.4° |
| C16 | C17 | C18 | H22 | 168.4° | 53.8° |
| C16 | C17 | C18 | H21 | 49.0° | 174.2° |
| C27 | C28 | C29 | C24 | 50.8° | 60.0° |
| C27 | C28 | C29 | H37 | 120.5° | 120.0° |
| C27 | C28 | C29 | H38 | 120.4° | 120.0° |
| C28 | C27 | C26 | H33 | 173.3° | 180.0° |
| C28 | C27 | C26 | H34 | 67.3° | 60.0° |
| C28 | C27 | H35 | H36 | 118.6° | 120.0° |
| C27 | C28 | H37 | H38 | 118.5° | 120.1° |
| C27 | C28 | C29 | H40 | 171.3° | 180.0° |
| C27 | C28 | C29 | H39 | 69.7° | 60.0° |
| N4 | C22 | O6 | C23 | 175.0° | 179.9° |
| N4 | C22 | C23 | C24 | 157.3° | 138.2° |
| N4 | C22 | C23 | C4 | 77.6° | 102.5° |
| C22 | N4 | C17 | H20 | 23.8° | 7.1° |
| C22 | N4 | C21 | H27 | 92.9° | 111.8° |
| C22 | N4 | C21 | H28 | 26.0° | 8.6° |
| N4 | C22 | C23 | H29 | 39.6° | 16.9° |
| C21 | N4 | C22 | O6 | 168.5° | 150.9° |
| C21 | N4 | C22 | C23 | 6.6° | 29.2° |
| C21 | N4 | C17 | H20 | 161.8° | 172.2° |
| N4 | C21 | C20 | H25 | 165.5° | 173.2° |
| N4 | C21 | C20 | H26 | 75.4° | 67.1° |
| N4 | C21 | H27 | H28 | 118.4° | 120.4° |
| O6 | C22 | C23 | C24 | 27.6° | 41.9° |
| O6 | C22 | C23 | C4 | 97.5° | 77.5° |
| O6 | C22 | C23 | H29 | 145.3° | 163.2° |
| C22 | C23 | C24 | C4 | 122.7° | 117.6° |
| C22 | C23 | C24 | H29 | 118.0° | 121.2° |
| C22 | C23 | C24 | C29 | 166.3° | 180.0° |
| C22 | C23 | C4 | H29 | 117.3° | 119.4° |
| C22 | C23 | C4 | C5 | 132.2° | 53.8° |
| C22 | C23 | C4 | C3 | 50.0° | 123.4° |
| C22 | C23 | C24 | H30 | 47.5° | 60.0° |
| O5 | C16 | O4 | C15 | 3.6° | 1.7° |
| O5 | C16 | C17 | H20 | 66.7° | 175.6° |
| C16 | O4 | C15 | C14 | 86.2° | 157.1° |
| C16 | O4 | C15 | H19 | 154.1° | 82.7° |
| C16 | O4 | C15 | H18 | 33.3° | 37.0° |
| O4 | C16 | C17 | H20 | 112.1° | 4.5° |
| C23 | C24 | C29 | H30 | 118.6° | 120.0° |
| C24 | C23 | C4 | H29 | 119.1° | 121.3° |
| C23 | C24 | C29 | C28 | 180.0° | NaN° |
| C24 | C23 | C4 | C5 | 104.3° | 65.6° |
| C24 | C23 | C4 | C3 | 73.5° | 117.3° |
| C23 | C24 | C25 | H32 | 56.3° | 59.9° |
| C23 | C24 | C25 | H31 | 63.3° | 60.0° |
| C23 | C24 | C29 | H40 | 59.5° | 60.0° |
| C23 | C24 | C29 | H39 | 59.4° | 59.9° |
| C29 | C24 | C23 | C4 | 43.6° | 62.4° |
| C24 | C29 | C28 | H40 | 120.5° | 120.0° |
| C24 | C29 | C28 | H39 | 120.5° | 120.0° |
| C29 | C24 | C23 | H29 | 75.7° | 58.8° |
| C29 | C24 | C25 | H32 | 179.7° | 60.1° |
| C29 | C24 | C25 | H31 | 60.7° | 180.0° |
| C24 | C29 | C28 | H37 | 171.3° | 180.0° |
| C24 | C29 | C28 | H38 | 69.6° | 60.0° |
| C24 | C29 | H40 | H39 | 118.4° | 120.0° |
| C23 | C4 | C5 | C3 | 177.9° | 177.2° |
| C23 | C4 | C5 | C6 | 177.9° | 174.7° |
| C23 | C4 | C3 | C2 | 177.8° | 174.6° |
| C23 | C4 | C5 | H5 | 2.1° | 5.3° |
| C23 | C4 | C3 | H4 | 2.2° | 5.5° |
| C4 | C23 | C24 | H30 | 75.1° | 57.6° |
| C28 | C29 | C24 | H30 | 61.4° | 60.0° |
| C29 | C28 | C27 | H35 | 71.7° | 60.0° |
| C29 | C28 | C27 | H36 | 169.1° | 180.0° |
| C29 | C28 | H37 | H38 | 118.6° | 120.0° |
| C28 | C29 | H40 | H39 | 118.4° | 120.0° |
| O4 | C15 | C14 | H19 | 119.6° | 120.2° |
| O4 | C15 | C14 | H18 | 119.6° | 120.0° |
| O4 | C15 | C14 | C13 | 77.4° | 104.6° |
| O4 | C15 | C14 | H17 | 162.1° | 135.3° |
| O4 | C15 | C14 | H16 | 43.0° | 15.4° |
| O4 | C15 | H19 | H18 | 121.2° | 119.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 2.5° |
| C4 | C5 | C6 | O2 | 179.6° | 179.8° |
| C4 | C5 | C6 | C8 | 0.5° | 0.3° |
| C5 | C4 | C3 | H4 | 180.0° | 177.4° |
| C5 | C4 | C23 | H29 | 14.9° | 173.2° |
| C3 | C4 | C5 | C6 | 0.0° | 2.5° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C8 | 0.5° | 0.5° |
| C4 | C3 | C2 | O1 | 179.2° | 179.5° |
| C3 | C4 | C5 | H5 | 180.0° | 177.6° |
| C3 | C4 | C23 | H29 | 167.3° | 4.0° |
| C5 | C6 | O2 | C7 | 2.7° | 0.0° |
| C5 | C6 | O2 | C8 | 179.1° | 180.0° |
| C5 | C6 | C8 | C2 | 1.1° | 1.8° |
| C5 | C6 | C8 | O3 | 177.2° | 178.1° |
| C15 | C14 | C13 | H17 | 120.4° | 120.1° |
| C15 | C14 | C13 | H16 | 120.4° | 120.0° |
| C15 | C14 | C13 | C12 | 15.1° | 11.1° |
| C15 | C14 | C13 | N2 | 161.8° | 169.0° |
| C15 | C14 | H17 | H16 | 118.6° | 119.8° |
| C14 | C15 | H19 | H18 | 121.1° | 119.8° |
| C14 | C13 | C12 | N2 | 177.2° | 179.9° |
| C14 | C13 | C12 | N1 | 179.1° | 179.7° |
| C14 | C13 | N2 | N3 | 179.3° | 179.6° |
| C13 | C14 | H17 | H16 | 118.6° | 119.9° |
| C14 | C13 | C12 | H15 | 0.9° | 0.3° |
| C13 | C14 | C15 | H19 | 42.2° | 15.5° |
| C13 | C14 | C15 | H18 | 162.9° | 135.4° |
| C3 | C2 | C8 | C6 | 1.1° | 1.7° |
| C3 | C2 | C8 | O1 | 178.8° | 180.0° |
| C3 | C2 | C8 | O3 | 177.1° | 178.2° |
| C3 | C2 | O1 | C1 | 7.3° | 0.0° |
| C13 | C12 | N1 | H15 | 180.0° | 179.9° |
| C12 | C13 | N2 | N3 | 1.7° | 0.3° |
| C13 | C12 | N1 | N3 | 1.4° | 0.1° |
| C13 | C12 | N1 | C11 | 176.9° | 180.0° |
| C12 | C13 | C14 | H17 | 135.6° | 131.1° |
| C12 | C13 | C14 | H16 | 105.3° | 109.0° |
| N2 | C13 | C12 | N1 | 1.9° | 0.2° |
| C13 | N2 | N3 | N1 | 0.8° | 0.3° |
| N2 | C13 | C14 | H17 | 41.3° | 48.9° |
| N2 | C13 | C14 | H16 | 77.8° | 71.0° |
| N2 | C13 | C12 | H15 | 178.1° | 179.7° |
| C7 | O2 | C6 | C8 | 176.4° | 180.0° |
| O2 | C7 | H7 | H8 | 120.0° | 120.0° |
| O2 | C7 | H7 | H6 | 120.0° | 120.0° |
| O2 | C7 | H8 | H6 | 120.0° | 120.0° |
| C12 | N1 | N3 | N2 | 0.4° | 0.1° |
| C12 | N1 | N3 | C11 | 175.9° | 180.0° |
| C12 | N1 | C11 | C10 | 85.0° | 5.5° |
| C12 | N1 | C11 | H14 | 154.6° | 125.6° |
| C12 | N1 | C11 | H13 | 35.4° | 114.6° |
| O2 | C6 | C8 | C2 | 179.7° | 178.2° |
| O2 | C6 | C8 | O3 | 2.0° | 2.0° |
| O2 | C6 | C5 | H5 | 0.4° | 0.2° |
| C6 | O2 | C7 | H7 | 180.0° | 60.0° |
| C6 | O2 | C7 | H8 | 60.0° | 60.0° |
| C6 | O2 | C7 | H6 | 60.0° | 180.0° |
| C6 | C8 | C2 | O3 | 178.2° | 179.9° |
| C6 | C8 | C2 | O1 | 179.9° | 178.3° |
| C6 | C8 | O3 | C9 | 111.2° | 54.0° |
| C8 | C6 | C5 | H5 | 179.4° | 179.7° |
| N2 | N3 | N1 | C11 | 176.4° | 179.8° |
| C8 | C2 | O1 | C1 | 173.9° | 180.0° |
| C2 | C8 | O3 | C9 | 67.1° | 125.9° |
| C8 | C2 | C3 | H4 | 179.5° | 179.5° |
| O1 | C2 | C8 | O3 | 1.7° | 1.8° |
| O1 | C2 | C3 | H4 | 0.8° | 0.5° |
| C2 | O1 | C1 | H2 | 180.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.1° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| N3 | N1 | C11 | C10 | 90.1° | 174.4° |
| N3 | N1 | C11 | H14 | 30.3° | 54.4° |
| N3 | N1 | C11 | H13 | 149.5° | 65.5° |
| N3 | N1 | C12 | H15 | 178.6° | 179.9° |
| N1 | C11 | C10 | H14 | 120.4° | 120.1° |
| N1 | C11 | C10 | H13 | 120.4° | 120.0° |
| N1 | C11 | C10 | C9 | 60.1° | 109.3° |
| N1 | C11 | H14 | H13 | 118.8° | 119.9° |
| N1 | C11 | C10 | H12 | 60.6° | 130.6° |
| N1 | C11 | C10 | H11 | 179.2° | 10.6° |
| C11 | N1 | C12 | H15 | 3.1° | 0.1° |
| C8 | O3 | C9 | C10 | 101.1° | 96.1° |
| C8 | O3 | C9 | H9 | 138.8° | 24.0° |
| C8 | O3 | C9 | H10 | 18.9° | 143.8° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C1 | H3 | H1 | 120.0° | 119.9° |
| C11 | C10 | C9 | O3 | 79.9° | 172.3° |
| C11 | C10 | C9 | H12 | 120.7° | 120.1° |
| C11 | C10 | C9 | H11 | 120.7° | 120.0° |
| C10 | C11 | H14 | H13 | 118.8° | 120.0° |
| C11 | C10 | C9 | H9 | 160.1° | 67.6° |
| C11 | C10 | C9 | H10 | 40.2° | 52.3° |
| C11 | C10 | H12 | H11 | 117.8° | 120.0° |
| O3 | C9 | C10 | H9 | 120.0° | 120.1° |
| O3 | C9 | C10 | H10 | 120.0° | 120.0° |
| O3 | C9 | H9 | H10 | 120.0° | 119.9° |
| O3 | C9 | C10 | H12 | 159.4° | 52.2° |
| O3 | C9 | C10 | H11 | 40.8° | 67.7° |
| C9 | C10 | C11 | H14 | 179.5° | 130.6° |
| C9 | C10 | C11 | H13 | 60.3° | 10.7° |
| C10 | C9 | H9 | H10 | 119.9° | 119.9° |
| C9 | C10 | H12 | H11 | 117.8° | 119.9° |
| H17 | C14 | C15 | H19 | 78.3° | 104.5° |
| H17 | C14 | C15 | H18 | 42.5° | 15.3° |
| H16 | C14 | C15 | H19 | 162.6° | 135.6° |
| H16 | C14 | C15 | H18 | 76.6° | 104.6° |
| H14 | C11 | C10 | H12 | 59.8° | 10.5° |
| H14 | C11 | C10 | H11 | 58.9° | 109.5° |
| H13 | C11 | C10 | H12 | 179.0° | 109.4° |
| H13 | C11 | C10 | H11 | 60.4° | 130.6° |
| H7 | C7 | H8 | H6 | 120.0° | 120.0° |
| H9 | C9 | C10 | H12 | 39.4° | 172.3° |
| H9 | C9 | C10 | H11 | 79.2° | 52.4° |
| H10 | C9 | C10 | H12 | 80.6° | 67.8° |
| H10 | C9 | C10 | H11 | 160.9° | 172.3° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H20 | C17 | C18 | H22 | 51.7° | 65.9° |
| H20 | C17 | C18 | H21 | 67.7° | 54.5° |
| H22 | C18 | C19 | H23 | 179.1° | 61.3° |
| H22 | C18 | C19 | H24 | 60.9° | 58.7° |
| H21 | C18 | C19 | H23 | 61.5° | 178.3° |
| H21 | C18 | C19 | H24 | 58.5° | 61.7° |
| H23 | C19 | C20 | H25 | 56.8° | 61.7° |
| H23 | C19 | C20 | H26 | 176.0° | 178.6° |
| H24 | C19 | C20 | H25 | 63.2° | 58.3° |
| H24 | C19 | C20 | H26 | 56.0° | 61.4° |
| H25 | C20 | C21 | H27 | 44.9° | 53.4° |
| H25 | C20 | C21 | H28 | 74.0° | 66.9° |
| H26 | C20 | C21 | H27 | 164.1° | 173.1° |
| H26 | C20 | C21 | H28 | 45.2° | 52.8° |
| H29 | C23 | C24 | H30 | 165.6° | 178.8° |
| H30 | C24 | C25 | H32 | 62.7° | 180.0° |
| H30 | C24 | C25 | H31 | 177.8° | 60.0° |
| H30 | C24 | C29 | H40 | 59.1° | 60.0° |
| H30 | C24 | C29 | H39 | 178.0° | 179.9° |
| H32 | C25 | C26 | H33 | 60.2° | 60.0° |
| H32 | C25 | C26 | H34 | 59.2° | 180.0° |
| H31 | C25 | C26 | H33 | 59.4° | 60.0° |
| H31 | C25 | C26 | H34 | 178.8° | 60.0° |
| H33 | C26 | C27 | H35 | 52.9° | 60.0° |
| H33 | C26 | C27 | H36 | 66.2° | 60.0° |
| H34 | C26 | C27 | H35 | 172.3° | 180.0° |
| H34 | C26 | C27 | H36 | 53.1° | 60.1° |
| H35 | C27 | C28 | H37 | 48.7° | 60.0° |
| H35 | C27 | C28 | H38 | 167.8° | 180.0° |
| H36 | C27 | C28 | H37 | 70.4° | 60.0° |
| H36 | C27 | C28 | H38 | 48.7° | 60.0° |
| H37 | C28 | C29 | H40 | 68.2° | 60.0° |
| H37 | C28 | C29 | H39 | 50.8° | 60.0° |
| H38 | C28 | C29 | H40 | 50.9° | 60.0° |
| H38 | C28 | C29 | H39 | 169.8° | 180.0° |
