A1IY5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.48Å | |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C16 | N | sing | 1.36Å | 1.33Å | |
| C16 | O3 | doub | 1.21Å | 1.23Å | |
| N | C7 | sing | 1.48Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| O8 | C8 | sing | 1.43Å | 1.45Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | sing | 1.51Å | 1.44Å | |
| O1 | C10 | doub | 1.21Å | 1.25Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C10 | N1 | sing | 1.35Å | 1.36Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| N1 | C11 | sing | 1.46Å | 1.45Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.56Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C12 | N2 | sing | 1.37Å | 1.34Å | |
| C12 | O2 | doub | 1.21Å | 1.20Å | |
| C13 | C15 | sing | 1.51Å | 1.52Å | |
| N2 | C29 | sing | 1.48Å | 1.43Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C31 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | N15 | doub | 1.32Å | 1.43Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N15 | C32 | sing | 1.32Å | 1.38Å | Aromatic |
| C14 | C33 | sing | 1.39Å | 1.44Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C33 | H15 | sing | 1.08Å | 1.08Å | |
| C32 | H16 | sing | 1.08Å | 1.08Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| O8 | H18 | sing | 0.97Å | 0.95Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C19 | H40 | sing | 1.09Å | 1.10Å | |
| C18 | H41 | sing | 1.09Å | 1.10Å | |
| C18 | H42 | sing | 1.09Å | 1.10Å | |
| C17 | H43 | sing | 1.09Å | 1.10Å | |
| C17 | H44 | sing | 1.09Å | 1.10Å | |
| N | H45 | sing | 0.97Å | 1.00Å | |
| C | H46 | sing | 1.08Å | 1.08Å | |
| C2 | H47 | sing | 1.08Å | 1.08Å | |
| C1 | H48 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 118.9° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C1 | C2 | H47 | 120.1° | 120.0° |
| C2 | C1 | H48 | 120.6° | 120.0° |
| C1 | C | C5 | 121.9° | 120.0° |
| C1 | C | H46 | 119.1° | 120.0° |
| C | C1 | H48 | 120.5° | 120.0° |
| C2 | C3 | C4 | 121.8° | 120.0° |
| C2 | C3 | H14 | 119.1° | 120.0° |
| C3 | C2 | H47 | 120.1° | 120.0° |
| C | C5 | C4 | 119.0° | 120.0° |
| C | C5 | C6 | 118.4° | 120.0° |
| C5 | C | H46 | 119.0° | 120.0° |
| C3 | C4 | C5 | 118.5° | 120.0° |
| C3 | C4 | H1 | 120.7° | 120.0° |
| C4 | C3 | H14 | 119.1° | 120.0° |
| C18 | C17 | C16 | 112.0° | 109.5° |
| C17 | C18 | C19 | 109.7° | 109.5° |
| C17 | C18 | H41 | 109.4° | 109.4° |
| C17 | C18 | H42 | 109.4° | 109.4° |
| C18 | C17 | H43 | 108.8° | 109.5° |
| C18 | C17 | H44 | 108.8° | 109.5° |
| C17 | C16 | N | 118.0° | 119.2° |
| C17 | C16 | O3 | 122.2° | 120.4° |
| C16 | C17 | H43 | 108.8° | 109.5° |
| C16 | C17 | H44 | 108.8° | 109.5° |
| C18 | C19 | C20 | 112.4° | 109.5° |
| C18 | C19 | H39 | 108.8° | 109.5° |
| C18 | C19 | H40 | 108.7° | 109.5° |
| C19 | C18 | H41 | 109.4° | 109.5° |
| C19 | C18 | H42 | 109.4° | 109.5° |
| C4 | C5 | C6 | 122.5° | 120.0° |
| C5 | C4 | H1 | 120.7° | 120.0° |
| C5 | C6 | C7 | 115.0° | 109.5° |
| C5 | C6 | H3 | 108.1° | 109.5° |
| C5 | C6 | H4 | 108.1° | 109.5° |
| N | C16 | O3 | 119.7° | 120.5° |
| C16 | N | C7 | 127.1° | 116.5° |
| C16 | N | H45 | 116.5° | 121.8° |
| N | C7 | C6 | 107.1° | 109.6° |
| N | C7 | C8 | 113.7° | 108.9° |
| N | C7 | H6 | 109.7° | 109.5° |
| C7 | N | H45 | 116.4° | 121.7° |
| C6 | C7 | C8 | 109.3° | 109.6° |
| C7 | C6 | H3 | 108.1° | 109.5° |
| C7 | C6 | H4 | 108.1° | 109.5° |
| C6 | C7 | H6 | 108.4° | 109.6° |
| C19 | C20 | C21 | 105.7° | 109.5° |
| C19 | C20 | H37 | 110.4° | 109.4° |
| C19 | C20 | H38 | 110.4° | 109.5° |
| C20 | C19 | H39 | 108.7° | 109.4° |
| C20 | C19 | H40 | 108.7° | 109.4° |
| C20 | C21 | C22 | 113.7° | 109.5° |
| C20 | C21 | H35 | 108.4° | 109.5° |
| C20 | C21 | H36 | 108.4° | 109.4° |
| C21 | C20 | H37 | 110.4° | 109.5° |
| C21 | C20 | H38 | 110.4° | 109.5° |
| C7 | C8 | O8 | 109.1° | 109.5° |
| C7 | C8 | C9 | 113.2° | 109.5° |
| C8 | C7 | H6 | 108.5° | 109.6° |
| C7 | C8 | H7 | 108.5° | 109.4° |
| O8 | C8 | C9 | 108.2° | 109.5° |
| O8 | C8 | H7 | 109.6° | 109.5° |
| C8 | O8 | H18 | 109.5° | 114.0° |
| C21 | C22 | C23 | 115.5° | 109.5° |
| C21 | C22 | H33 | 107.9° | 109.5° |
| C21 | C22 | H34 | 107.9° | 109.5° |
| C22 | C21 | H35 | 108.4° | 109.5° |
| C22 | C21 | H36 | 108.4° | 109.5° |
| C8 | C9 | C10 | 111.0° | 109.5° |
| C9 | C8 | H7 | 108.3° | 109.4° |
| C8 | C9 | H8 | 109.1° | 109.5° |
| C8 | C9 | H9 | 109.1° | 109.5° |
| C22 | C23 | C24 | 107.8° | 109.5° |
| C22 | C23 | H31 | 109.9° | 109.5° |
| C22 | C23 | H32 | 109.9° | 109.4° |
| C23 | C22 | H33 | 107.9° | 109.5° |
| C23 | C22 | H34 | 107.9° | 109.4° |
| C9 | C10 | O1 | 123.0° | 120.0° |
| C9 | C10 | N1 | 115.5° | 120.0° |
| C10 | C9 | H8 | 109.1° | 109.5° |
| C10 | C9 | H9 | 109.1° | 109.4° |
| O1 | C10 | N1 | 121.4° | 120.1° |
| C23 | C24 | C25 | 115.2° | 109.5° |
| C23 | C24 | H29 | 108.0° | 109.5° |
| C23 | C24 | H30 | 108.0° | 109.5° |
| C24 | C23 | H31 | 109.9° | 109.5° |
| C24 | C23 | H32 | 109.9° | 109.5° |
| C10 | N1 | C11 | 123.6° | 120.1° |
| C10 | N1 | H12 | 118.2° | 119.9° |
| C24 | C25 | C26 | 116.9° | 109.5° |
| C24 | C25 | H27 | 107.6° | 109.5° |
| C24 | C25 | H28 | 107.6° | 109.5° |
| C25 | C24 | H29 | 108.0° | 109.5° |
| C25 | C24 | H30 | 108.0° | 109.5° |
| N1 | C11 | C12 | 111.2° | 109.6° |
| N1 | C11 | C13 | 110.7° | 109.4° |
| N1 | C11 | H5 | 108.6° | 109.4° |
| C11 | N1 | H12 | 118.2° | 120.0° |
| C12 | C11 | C13 | 110.9° | 109.4° |
| C11 | C12 | N2 | 117.6° | 118.7° |
| C11 | C12 | O2 | 121.3° | 120.7° |
| C12 | C11 | H5 | 107.6° | 109.5° |
| C11 | C13 | C15 | 113.7° | 109.5° |
| C13 | C11 | H5 | 107.7° | 109.4° |
| C11 | C13 | H10 | 108.4° | 109.5° |
| C11 | C13 | H11 | 108.4° | 109.4° |
| C25 | C26 | C27 | 116.6° | 109.5° |
| C25 | C26 | H25 | 107.7° | 109.4° |
| C25 | C26 | H26 | 107.7° | 109.5° |
| C26 | C25 | H27 | 107.6° | 109.5° |
| C26 | C25 | H28 | 107.6° | 109.5° |
| C26 | C27 | C28 | 119.7° | 109.5° |
| C26 | C27 | H23 | 106.8° | 109.4° |
| C26 | C27 | H24 | 106.8° | 109.4° |
| C27 | C26 | H25 | 107.7° | 109.4° |
| C27 | C26 | H26 | 107.6° | 109.5° |
| C27 | C28 | C29 | 116.7° | 109.5° |
| C27 | C28 | H21 | 107.6° | 109.5° |
| C27 | C28 | H22 | 107.7° | 109.5° |
| C28 | C27 | H23 | 106.9° | 109.5° |
| C28 | C27 | H24 | 106.9° | 109.5° |
| N2 | C12 | O2 | 121.1° | 120.7° |
| C12 | N2 | C29 | 127.0° | 115.3° |
| C12 | N2 | H13 | 116.5° | 122.3° |
| C13 | C15 | C31 | 119.2° | 120.4° |
| C13 | C15 | C14 | 118.8° | 120.4° |
| C15 | C13 | H10 | 108.4° | 109.5° |
| C15 | C13 | H11 | 108.4° | 109.5° |
| N2 | C29 | C28 | 110.8° | 108.6° |
| C29 | N2 | H13 | 116.5° | 122.3° |
| N2 | C29 | H19 | 109.2° | 109.6° |
| N2 | C29 | H20 | 109.2° | 109.7° |
| C28 | C29 | H19 | 109.2° | 109.6° |
| C28 | C29 | H20 | 109.1° | 109.7° |
| C29 | C28 | H21 | 107.6° | 109.4° |
| C29 | C28 | H22 | 107.6° | 109.5° |
| C15 | C31 | N15 | 116.2° | 120.8° |
| C31 | C15 | C14 | 121.9° | 119.2° |
| C15 | C31 | H17 | 121.9° | 119.6° |
| C31 | N15 | C32 | 124.1° | 121.7° |
| N15 | C31 | H17 | 121.9° | 119.6° |
| C15 | C14 | C33 | 119.4° | 118.4° |
| C15 | C14 | H2 | 120.3° | 120.8° |
| N15 | C32 | C33 | 118.6° | 120.8° |
| N15 | C32 | H16 | 120.7° | 119.6° |
| C14 | C33 | C32 | 119.7° | 119.1° |
| C33 | C14 | H2 | 120.3° | 120.8° |
| C14 | C33 | H15 | 120.2° | 120.4° |
| C32 | C33 | H15 | 120.2° | 120.4° |
| C33 | C32 | H16 | 120.7° | 119.6° |
| H3 | C6 | H4 | 109.4° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.4° | 109.6° |
| H21 | C28 | H22 | 109.5° | 109.6° |
| H23 | C27 | H24 | 109.5° | 109.5° |
| H25 | C26 | H26 | 109.5° | 109.5° |
| H27 | C25 | H28 | 109.5° | 109.4° |
| H29 | C24 | H30 | 109.4° | 109.5° |
| H31 | C23 | H32 | 109.5° | 109.4° |
| H33 | C22 | H34 | 109.5° | 109.4° |
| H35 | C21 | H36 | 109.5° | 109.5° |
| H37 | C20 | H38 | 109.5° | 109.5° |
| H39 | C19 | H40 | 109.5° | 109.5° |
| H41 | C18 | H42 | 109.5° | 109.5° |
| H43 | C17 | H44 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H48 | 180.0° | 179.6° |
| C1 | C2 | C3 | H47 | 180.0° | 180.0° |
| C2 | C1 | C | C5 | 1.2° | 0.5° |
| C1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C1 | C2 | C3 | H14 | 179.2° | 180.0° |
| C2 | C1 | C | H46 | 178.8° | 179.7° |
| C | C1 | C2 | C3 | 0.4° | 0.4° |
| C1 | C | C5 | H46 | 180.0° | 179.9° |
| C1 | C | C5 | C4 | 0.9° | 0.2° |
| C1 | C | C5 | C6 | 178.5° | 180.0° |
| C | C1 | C2 | H47 | 179.7° | 179.6° |
| C2 | C3 | C4 | H14 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.1° | 0.2° |
| C2 | C3 | C4 | H1 | 178.9° | 180.0° |
| C3 | C2 | C1 | H48 | 179.6° | 180.0° |
| C | C5 | C4 | C3 | 0.3° | 0.2° |
| C | C5 | C4 | C6 | 177.5° | 179.9° |
| C | C5 | C6 | C7 | 89.6° | 95.7° |
| C | C5 | C4 | H1 | 179.7° | 180.0° |
| C | C5 | C6 | H3 | 149.5° | 24.3° |
| C | C5 | C6 | H4 | 31.2° | 144.2° |
| C5 | C | C1 | H48 | 178.8° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 177.2° | 179.7° |
| C4 | C3 | C2 | H47 | 179.1° | 179.9° |
| C18 | C17 | C16 | H43 | 120.4° | 120.0° |
| C18 | C17 | C16 | H44 | 120.4° | 120.0° |
| C17 | C18 | C19 | H41 | 120.0° | 120.0° |
| C17 | C18 | C19 | H42 | 120.0° | 120.0° |
| C18 | C17 | C16 | N | 131.3° | 128.6° |
| C18 | C17 | C16 | O3 | 52.9° | 51.4° |
| C17 | C18 | C19 | C20 | 175.2° | 12.5° |
| C17 | C18 | C19 | H39 | 64.3° | 132.5° |
| C17 | C18 | C19 | H40 | 54.8° | 107.4° |
| C17 | C18 | H41 | H42 | 119.9° | 119.9° |
| C18 | C17 | H43 | H44 | 118.8° | 120.0° |
| C16 | C17 | C18 | C19 | 53.3° | 107.7° |
| C17 | C16 | N | O3 | 175.9° | 180.0° |
| C17 | C16 | N | C7 | 171.2° | 179.7° |
| C16 | C17 | C18 | H41 | 173.4° | 12.3° |
| C16 | C17 | C18 | H42 | 66.7° | 132.2° |
| C16 | C17 | H43 | H44 | 118.9° | 120.0° |
| C17 | C16 | N | H45 | 8.8° | 0.2° |
| C18 | C19 | C20 | H39 | 120.5° | 120.0° |
| C18 | C19 | C20 | H40 | 120.4° | 120.0° |
| C18 | C19 | C20 | C21 | 162.8° | 140.3° |
| C18 | C19 | C20 | H37 | 43.4° | 99.7° |
| C18 | C19 | C20 | H38 | 77.8° | 20.3° |
| C18 | C19 | H39 | H40 | 118.7° | 120.1° |
| C19 | C18 | H41 | H42 | 119.9° | 120.0° |
| C19 | C18 | C17 | H43 | 173.7° | 132.3° |
| C19 | C18 | C17 | H44 | 67.1° | 12.3° |
| C4 | C5 | C6 | C7 | 92.9° | 84.1° |
| C4 | C5 | C6 | H3 | 28.0° | 155.8° |
| C4 | C5 | C6 | H4 | 146.3° | 35.9° |
| C5 | C4 | C3 | H14 | 178.9° | 179.7° |
| C4 | C5 | C | H46 | 179.1° | 180.0° |
| C5 | C6 | C7 | N | 60.6° | 55.9° |
| C5 | C6 | C7 | H3 | 120.8° | 120.0° |
| C5 | C6 | C7 | H4 | 120.8° | 120.0° |
| C5 | C6 | C7 | C8 | 175.8° | 63.5° |
| C6 | C5 | C4 | H1 | 2.8° | 0.1° |
| C5 | C6 | H3 | H4 | 117.4° | 120.0° |
| C5 | C6 | C7 | H6 | 57.8° | 176.1° |
| C6 | C5 | C | H46 | 1.5° | 0.1° |
| C16 | N | C7 | H45 | 180.0° | 180.0° |
| C16 | N | C7 | C6 | 106.2° | 51.8° |
| C16 | N | C7 | C8 | 132.9° | 171.7° |
| C16 | N | C7 | H6 | 11.2° | 68.4° |
| N | C16 | C17 | H43 | 108.4° | 8.6° |
| N | C16 | C17 | H44 | 10.9° | 111.4° |
| O3 | C16 | N | C7 | 4.7° | 0.3° |
| O3 | C16 | C17 | H43 | 67.4° | 171.4° |
| O3 | C16 | C17 | H44 | 173.3° | 68.6° |
| O3 | C16 | N | H45 | 175.3° | 179.8° |
| N | C7 | C6 | C8 | 123.6° | 119.4° |
| N | C7 | C6 | H6 | 118.3° | 120.2° |
| N | C7 | C8 | H6 | 122.4° | 119.9° |
| N | C7 | C8 | O8 | 49.2° | 64.8° |
| N | C7 | C8 | C9 | 71.3° | 175.2° |
| N | C7 | C6 | H3 | 178.6° | 64.1° |
| N | C7 | C6 | H4 | 60.3° | 175.9° |
| N | C7 | C8 | H7 | 168.5° | 55.3° |
| C6 | C7 | C8 | H6 | 118.0° | 120.3° |
| C6 | C7 | C8 | O8 | 70.4° | 175.4° |
| C6 | C7 | C8 | C9 | 169.1° | 55.4° |
| C7 | C6 | H3 | H4 | 117.5° | 120.0° |
| C6 | C7 | C8 | H7 | 48.8° | 64.6° |
| C6 | C7 | N | H45 | 73.8° | 128.2° |
| C19 | C20 | C21 | H37 | 119.4° | 120.0° |
| C19 | C20 | C21 | H38 | 119.4° | 120.0° |
| C19 | C20 | C21 | C22 | 64.0° | 161.0° |
| C19 | C20 | C21 | H35 | 56.6° | 79.0° |
| C19 | C20 | C21 | H36 | 175.4° | 41.0° |
| C19 | C20 | H37 | H38 | 121.7° | 120.0° |
| C20 | C19 | H39 | H40 | 118.7° | 119.9° |
| C20 | C19 | C18 | H41 | 55.2° | 107.4° |
| C20 | C19 | C18 | H42 | 64.8° | 132.5° |
| C20 | C21 | C22 | H35 | 120.6° | 120.0° |
| C20 | C21 | C22 | H36 | 120.6° | 120.0° |
| C20 | C21 | C22 | C23 | 86.1° | 93.3° |
| C20 | C21 | C22 | H33 | 34.8° | 146.7° |
| C20 | C21 | C22 | H34 | 153.0° | 26.7° |
| C20 | C21 | H35 | H36 | 118.0° | 120.0° |
| C21 | C20 | H37 | H38 | 121.8° | 120.0° |
| C21 | C20 | C19 | H39 | 76.7° | 20.3° |
| C21 | C20 | C19 | H40 | 42.4° | 99.7° |
| C7 | C8 | O8 | C9 | 123.5° | 120.0° |
| C7 | C8 | O8 | H7 | 118.6° | 120.0° |
| C7 | C8 | C9 | H7 | 120.3° | 119.9° |
| C7 | C8 | C9 | C10 | 71.1° | 58.6° |
| C8 | C7 | C6 | H3 | 55.0° | 176.5° |
| C8 | C7 | C6 | H4 | 63.4° | 56.5° |
| C7 | C8 | C9 | H8 | 168.7° | 61.4° |
| C7 | C8 | C9 | H9 | 49.1° | 178.6° |
| C7 | C8 | O8 | H18 | 180.0° | 180.0° |
| C8 | C7 | N | H45 | 47.1° | 8.3° |
| O8 | C8 | C9 | H7 | 118.7° | 120.0° |
| O8 | C8 | C9 | C10 | 167.9° | 61.4° |
| O8 | C8 | C7 | H6 | 171.6° | 55.1° |
| O8 | C8 | C9 | H8 | 47.7° | 178.6° |
| O8 | C8 | C9 | H9 | 71.9° | 58.6° |
| C21 | C22 | C23 | H33 | 120.9° | 120.0° |
| C21 | C22 | C23 | H34 | 120.9° | 120.0° |
| C21 | C22 | C23 | C24 | 157.8° | 152.1° |
| C21 | C22 | C23 | H31 | 82.5° | 87.9° |
| C21 | C22 | C23 | H32 | 38.1° | 32.1° |
| C21 | C22 | H33 | H34 | 117.2° | 120.0° |
| C22 | C21 | H35 | H36 | 118.1° | 120.0° |
| C22 | C21 | C20 | H37 | 176.6° | 41.0° |
| C22 | C21 | C20 | H38 | 55.4° | 79.0° |
| C8 | C9 | C10 | H8 | 120.2° | 120.1° |
| C8 | C9 | C10 | H9 | 120.2° | 120.0° |
| C8 | C9 | C10 | O1 | 100.5° | 45.4° |
| C8 | C9 | C10 | N1 | 83.3° | 134.6° |
| C9 | C8 | C7 | H6 | 51.1° | 64.9° |
| C8 | C9 | H8 | H9 | 119.3° | 120.0° |
| C9 | C8 | O8 | H18 | 56.5° | 60.0° |
| C22 | C23 | C24 | H31 | 119.7° | 120.1° |
| C22 | C23 | C24 | H32 | 119.7° | 120.0° |
| C22 | C23 | C24 | C25 | 155.2° | 160.6° |
| C22 | C23 | C24 | H29 | 83.9° | 79.4° |
| C22 | C23 | C24 | H30 | 34.4° | 40.6° |
| C22 | C23 | H31 | H32 | 120.8° | 119.9° |
| C23 | C22 | H33 | H34 | 117.2° | 119.9° |
| C23 | C22 | C21 | H35 | 153.3° | 26.7° |
| C23 | C22 | C21 | H36 | 34.5° | 146.7° |
| C9 | C10 | O1 | N1 | 176.0° | 180.0° |
| C9 | C10 | N1 | C11 | 173.0° | 179.2° |
| C10 | C9 | C8 | H7 | 49.2° | 178.6° |
| C10 | C9 | H8 | H9 | 119.3° | 119.9° |
| C9 | C10 | N1 | H12 | 7.0° | 0.8° |
| O1 | C10 | N1 | C11 | 3.3° | 0.7° |
| O1 | C10 | C9 | H8 | 139.3° | 165.5° |
| O1 | C10 | C9 | H9 | 19.8° | 74.6° |
| O1 | C10 | N1 | H12 | 176.7° | 179.2° |
| C23 | C24 | C25 | H29 | 120.9° | 120.0° |
| C23 | C24 | C25 | H30 | 120.8° | 120.0° |
| C23 | C24 | C25 | C26 | 117.4° | 82.7° |
| C23 | C24 | C25 | H27 | 121.5° | 157.3° |
| C23 | C24 | C25 | H28 | 3.7° | 37.3° |
| C23 | C24 | H29 | H30 | 117.4° | 120.0° |
| C24 | C23 | H31 | H32 | 120.8° | 120.0° |
| C24 | C23 | C22 | H33 | 36.9° | 32.0° |
| C24 | C23 | C22 | H34 | 81.3° | 87.9° |
| C10 | N1 | C11 | H12 | 180.0° | 180.0° |
| C10 | N1 | C11 | C12 | 64.1° | 50.4° |
| C10 | N1 | C11 | C13 | 172.1° | 69.7° |
| C10 | N1 | C11 | H5 | 54.1° | 170.4° |
| N1 | C10 | C9 | H8 | 36.9° | 14.6° |
| N1 | C10 | C9 | H9 | 156.4° | 105.4° |
| C24 | C25 | C26 | H27 | 121.1° | 120.0° |
| C24 | C25 | C26 | H28 | 121.1° | 120.0° |
| C24 | C25 | C26 | C27 | 55.5° | 158.9° |
| C24 | C25 | C26 | H25 | 176.5° | 38.9° |
| C24 | C25 | C26 | H26 | 65.5° | 81.1° |
| C24 | C25 | H27 | H28 | 116.6° | 120.0° |
| C25 | C24 | H29 | H30 | 117.4° | 120.0° |
| C25 | C24 | C23 | H31 | 35.5° | 40.6° |
| C25 | C24 | C23 | H32 | 85.0° | 79.4° |
| N1 | C11 | C12 | C13 | 123.6° | 120.0° |
| N1 | C11 | C12 | H5 | 118.8° | 120.0° |
| N1 | C11 | C13 | H5 | 118.6° | 119.9° |
| N1 | C11 | C12 | N2 | 139.8° | 148.4° |
| N1 | C11 | C12 | O2 | 42.7° | 31.6° |
| N1 | C11 | C13 | C15 | 169.1° | 64.9° |
| N1 | C11 | C13 | H10 | 70.2° | 55.2° |
| N1 | C11 | C13 | H11 | 48.5° | 175.2° |
| C12 | C11 | C13 | H5 | 117.5° | 120.0° |
| C11 | C12 | N2 | O2 | 177.5° | 180.0° |
| C12 | C11 | C13 | C15 | 45.2° | 175.0° |
| C11 | C12 | N2 | C29 | 165.9° | 179.5° |
| C12 | C11 | C13 | H10 | 165.9° | 65.0° |
| C12 | C11 | C13 | H11 | 75.4° | 55.0° |
| C12 | C11 | N1 | H12 | 115.9° | 129.6° |
| C11 | C12 | N2 | H13 | 14.1° | 0.5° |
| C13 | C11 | C12 | N2 | 96.6° | 91.6° |
| C13 | C11 | C12 | O2 | 80.8° | 88.4° |
| C11 | C13 | C15 | H10 | 120.6° | 120.0° |
| C11 | C13 | C15 | H11 | 120.6° | 119.9° |
| C11 | C13 | C15 | C31 | 79.3° | 89.9° |
| C11 | C13 | C15 | C14 | 101.1° | 90.0° |
| C11 | C13 | H10 | H11 | 118.0° | 120.0° |
| C13 | C11 | N1 | H12 | 7.9° | 110.3° |
| C25 | C26 | C27 | H25 | 121.1° | 119.9° |
| C25 | C26 | C27 | H26 | 121.0° | 120.0° |
| C25 | C26 | C27 | C28 | 109.3° | 115.6° |
| C25 | C26 | C27 | H23 | 129.3° | 124.4° |
| C25 | C26 | C27 | H24 | 12.2° | 4.4° |
| C25 | C26 | H25 | H26 | 116.7° | 120.0° |
| C26 | C25 | H27 | H28 | 116.6° | 120.0° |
| C26 | C25 | C24 | H29 | 3.5° | 37.3° |
| C26 | C25 | C24 | H30 | 121.8° | 157.3° |
| C26 | C27 | C28 | H23 | 121.4° | 120.0° |
| C26 | C27 | C28 | H24 | 121.4° | 120.0° |
| C26 | C27 | C28 | C29 | 96.6° | 143.9° |
| C26 | C27 | C28 | H21 | 24.4° | 24.0° |
| C26 | C27 | C28 | H22 | 142.3° | 96.1° |
| C26 | C27 | H23 | H24 | 115.4° | 119.9° |
| C27 | C26 | H25 | H26 | 116.7° | 120.0° |
| C27 | C26 | C25 | H27 | 65.6° | 81.1° |
| C27 | C26 | C25 | H28 | 176.6° | 38.9° |
| C27 | C28 | C29 | N2 | 57.4° | 155.0° |
| C27 | C28 | C29 | H21 | 121.1° | 119.9° |
| C27 | C28 | C29 | H22 | 121.1° | 120.0° |
| C27 | C28 | C29 | H19 | 177.6° | 35.3° |
| C27 | C28 | C29 | H20 | 62.8° | 85.1° |
| C27 | C28 | H21 | H22 | 116.7° | 120.1° |
| C28 | C27 | H23 | H24 | 115.4° | 120.1° |
| C28 | C27 | C26 | H25 | 11.8° | 4.3° |
| C28 | C27 | C26 | H26 | 129.7° | 124.4° |
| C12 | N2 | C29 | H13 | 180.0° | 180.0° |
| C12 | N2 | C29 | C28 | 129.6° | 120.7° |
| N2 | C12 | C11 | H5 | 20.9° | 28.4° |
| C12 | N2 | C29 | H19 | 110.2° | 119.6° |
| C12 | N2 | C29 | H20 | 9.4° | 0.8° |
| O2 | C12 | N2 | C29 | 11.6° | 0.5° |
| O2 | C12 | C11 | H5 | 161.6° | 151.6° |
| O2 | C12 | N2 | H13 | 168.4° | 179.5° |
| C13 | C15 | C31 | C14 | 179.6° | 180.0° |
| C13 | C15 | C31 | N15 | 179.2° | 179.5° |
| C13 | C15 | C14 | C33 | 178.4° | 180.0° |
| C13 | C15 | C14 | H2 | 1.6° | 0.2° |
| C15 | C13 | C11 | H5 | 72.3° | 55.0° |
| C15 | C13 | H10 | H11 | 118.1° | 120.0° |
| C13 | C15 | C31 | H17 | 0.7° | 0.1° |
| N2 | C29 | C28 | H19 | 120.2° | 119.7° |
| N2 | C29 | C28 | H20 | 120.2° | 119.9° |
| N2 | C29 | H19 | H20 | 119.4° | 120.4° |
| N2 | C29 | C28 | H21 | 178.5° | 85.0° |
| N2 | C29 | C28 | H22 | 63.6° | 35.0° |
| C28 | C29 | N2 | H13 | 50.4° | 59.3° |
| C28 | C29 | H19 | H20 | 119.4° | 120.5° |
| C29 | C28 | H21 | H22 | 116.7° | 120.0° |
| C29 | C28 | C27 | H23 | 142.0° | 96.1° |
| C29 | C28 | C27 | H24 | 24.8° | 23.9° |
| C15 | C31 | N15 | H17 | 180.0° | 179.4° |
| C15 | C31 | N15 | C32 | 0.7° | 0.8° |
| C31 | C15 | C14 | C33 | 2.0° | 0.0° |
| C31 | C15 | C14 | H2 | 178.0° | 179.7° |
| C31 | C15 | C13 | H10 | 41.3° | 150.0° |
| C31 | C15 | C13 | H11 | 160.1° | 30.0° |
| N15 | C31 | C15 | C14 | 1.2° | 0.5° |
| C31 | N15 | C32 | C33 | 1.1° | 0.5° |
| C31 | N15 | C32 | H16 | 178.9° | 179.4° |
| C15 | C14 | C33 | H2 | 180.0° | 179.7° |
| C15 | C14 | C33 | C32 | 2.3° | 0.3° |
| C14 | C15 | C13 | H10 | 138.2° | 30.0° |
| C14 | C15 | C13 | H11 | 19.5° | 150.0° |
| C15 | C14 | C33 | H15 | 177.7° | 179.8° |
| C14 | C15 | C31 | H17 | 178.8° | 180.0° |
| N15 | C32 | C33 | C14 | 1.8° | 0.0° |
| N15 | C32 | C33 | H16 | 180.0° | 179.9° |
| N15 | C32 | C33 | H15 | 178.2° | 180.0° |
| C32 | N15 | C31 | H17 | 179.3° | 179.8° |
| C14 | C33 | C32 | H15 | 180.0° | 180.0° |
| C14 | C33 | C32 | H16 | 178.2° | 180.0° |
| C32 | C33 | C14 | H2 | 177.6° | 180.0° |
| H1 | C4 | C3 | H14 | 1.1° | 0.1° |
| H2 | C14 | C33 | H15 | 2.4° | 0.0° |
| H3 | C6 | C7 | H6 | 63.0° | 56.1° |
| H4 | C6 | C7 | H6 | 178.6° | 63.8° |
| H5 | C11 | C13 | H10 | 48.4° | 175.0° |
| H5 | C11 | C13 | H11 | 167.1° | 65.0° |
| H5 | C11 | N1 | H12 | 125.9° | 9.5° |
| H6 | C7 | C8 | H7 | 69.1° | 175.1° |
| H6 | C7 | N | H45 | 168.8° | 111.6° |
| H7 | C8 | C9 | H8 | 71.0° | 58.5° |
| H7 | C8 | C9 | H9 | 169.5° | 61.4° |
| H7 | C8 | O8 | H18 | 61.4° | 60.0° |
| H13 | N2 | C29 | H19 | 69.8° | 60.4° |
| H13 | N2 | C29 | H20 | 170.6° | 179.2° |
| H14 | C3 | C2 | H47 | 0.8° | 0.0° |
| H15 | C33 | C32 | H16 | 1.8° | 0.1° |
| H19 | C29 | C28 | H21 | 61.3° | 155.3° |
| H19 | C29 | C28 | H22 | 56.6° | 84.7° |
| H20 | C29 | C28 | H21 | 58.3° | 34.8° |
| H20 | C29 | C28 | H22 | 176.1° | 154.9° |
| H21 | C28 | C27 | H23 | 97.0° | 144.0° |
| H21 | C28 | C27 | H24 | 145.9° | 96.0° |
| H22 | C28 | C27 | H23 | 20.9° | 23.9° |
| H22 | C28 | C27 | H24 | 96.2° | 143.9° |
| H23 | C27 | C26 | H25 | 109.7° | 115.7° |
| H23 | C27 | C26 | H26 | 8.2° | 4.4° |
| H24 | C27 | C26 | H25 | 133.2° | 124.3° |
| H24 | C27 | C26 | H26 | 108.8° | 115.6° |
| H25 | C26 | C25 | H27 | 55.5° | 158.9° |
| H25 | C26 | C25 | H28 | 62.4° | 81.1° |
| H26 | C26 | C25 | H27 | 173.4° | 38.9° |
| H26 | C26 | C25 | H28 | 55.5° | 158.8° |
| H27 | C25 | C24 | H29 | 117.6° | 82.7° |
| H27 | C25 | C24 | H30 | 0.7° | 37.3° |
| H28 | C25 | C24 | H29 | 124.5° | 157.4° |
| H28 | C25 | C24 | H30 | 117.1° | 82.6° |
| H29 | C24 | C23 | H31 | 156.4° | 160.6° |
| H29 | C24 | C23 | H32 | 35.8° | 40.6° |
| H30 | C24 | C23 | H31 | 85.3° | 79.4° |
| H30 | C24 | C23 | H32 | 154.1° | 160.6° |
| H31 | C23 | C22 | H33 | 156.6° | 152.1° |
| H31 | C23 | C22 | H34 | 38.4° | 32.1° |
| H32 | C23 | C22 | H33 | 82.8° | 88.0° |
| H32 | C23 | C22 | H34 | 159.0° | 152.1° |
| H33 | C22 | C21 | H35 | 85.8° | 93.3° |
| H33 | C22 | C21 | H36 | 155.4° | 26.7° |
| H34 | C22 | C21 | H35 | 32.4° | 146.7° |
| H34 | C22 | C21 | H36 | 86.3° | 93.3° |
| H35 | C21 | C20 | H37 | 62.8° | 161.1° |
| H35 | C21 | C20 | H38 | 176.0° | 41.1° |
| H36 | C21 | C20 | H37 | 56.0° | 78.9° |
| H36 | C21 | C20 | H38 | 65.3° | 161.0° |
| H37 | C20 | C19 | H39 | 163.9° | 140.2° |
| H37 | C20 | C19 | H40 | 77.0° | 20.3° |
| H38 | C20 | C19 | H39 | 42.7° | 99.8° |
| H38 | C20 | C19 | H40 | 161.8° | 140.3° |
| H39 | C19 | C18 | H41 | 175.6° | 12.5° |
| H39 | C19 | C18 | H42 | 55.7° | 107.5° |
| H40 | C19 | C18 | H41 | 65.3° | 132.6° |
| H40 | C19 | C18 | H42 | 174.8° | 12.6° |
| H41 | C18 | C17 | H43 | 66.2° | 107.7° |
| H41 | C18 | C17 | H44 | 53.0° | 132.3° |
| H42 | C18 | C17 | H43 | 53.7° | 12.3° |
| H42 | C18 | C17 | H44 | 172.9° | 107.8° |
| H46 | C | C1 | H48 | 1.2° | 0.1° |
| H47 | C2 | C1 | H48 | 0.3° | 0.0° |
