A1IWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C29 | C28 | sing | 1.51Å | 1.49Å | |
| C31 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.44Å | |
| C26 | C25 | sing | 1.51Å | 1.50Å | |
| C28 | N1 | sing | 1.35Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.37Å | 1.39Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.36Å | Aromatic |
| C27 | C25 | sing | 1.46Å | 1.41Å | |
| C27 | C6 | sing | 1.48Å | 1.42Å | Aromatic |
| C25 | N6 | doub | 1.30Å | 1.30Å | |
| N2 | C6 | doub | 1.31Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.41Å | |
| N6 | N3 | sing | 1.39Å | 1.37Å | |
| N3 | C7 | sing | 1.35Å | 1.37Å | |
| N3 | C8 | sing | 1.47Å | 1.46Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | S1 | sing | 1.81Å | 1.79Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | N4 | sing | 1.66Å | 1.63Å | |
| N4 | C12 | sing | 1.47Å | 1.47Å | |
| N4 | C19 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C24 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C24 | C23 | sing | 1.53Å | 1.49Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C23 | N5 | sing | 1.47Å | 1.47Å | |
| C22 | N5 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H48 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| C29 | H44 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C30 | H46 | sing | 1.08Å | 1.08Å | |
| C31 | H47 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | 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 | |
| N5 | H35 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C31 | 120.3° | 120.0° |
| C1 | C2 | C3 | 121.0° | 119.9° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C29 | C28 | N1 | 124.3° | 126.6° |
| C29 | C28 | C27 | 128.8° | 126.6° |
| C28 | C29 | H45 | 109.5° | 109.4° |
| C28 | C29 | H43 | 109.4° | 109.4° |
| C28 | C29 | H44 | 109.4° | 109.4° |
| C2 | C31 | C30 | 121.5° | 120.1° |
| C31 | C2 | C3 | 118.6° | 120.1° |
| C2 | C31 | H47 | 119.3° | 119.9° |
| C31 | C30 | C5 | 118.6° | 119.9° |
| C31 | C30 | H46 | 120.7° | 120.0° |
| C30 | C31 | H47 | 119.3° | 120.0° |
| C2 | C3 | C4 | 121.2° | 120.1° |
| C2 | C3 | H4 | 119.4° | 119.9° |
| C30 | C5 | C4 | 121.1° | 119.9° |
| C30 | C5 | N1 | 116.8° | 120.1° |
| C5 | C30 | H46 | 120.7° | 120.1° |
| C3 | C4 | C5 | 118.5° | 119.9° |
| C4 | C3 | H4 | 119.4° | 120.0° |
| C3 | C4 | H5 | 120.8° | 120.0° |
| C4 | C5 | N1 | 121.6° | 120.1° |
| C5 | C4 | H5 | 120.7° | 120.0° |
| C5 | N1 | C28 | 127.5° | 124.1° |
| C5 | N1 | N2 | 120.8° | 124.1° |
| C26 | C25 | C27 | 123.5° | 120.1° |
| C26 | C25 | N6 | 116.6° | 120.1° |
| C25 | C26 | H40 | 109.5° | 109.5° |
| C25 | C26 | H41 | 109.5° | 109.5° |
| C25 | C26 | H42 | 109.5° | 109.5° |
| N1 | C28 | C27 | 106.8° | 106.8° |
| C28 | N1 | N2 | 111.3° | 111.8° |
| C28 | C27 | C25 | 135.5° | 137.3° |
| C28 | C27 | C6 | 104.7° | 104.5° |
| N1 | N2 | C6 | 105.1° | 110.8° |
| C25 | C27 | C6 | 119.8° | 118.2° |
| C27 | C25 | N6 | 119.9° | 119.8° |
| C27 | C6 | N2 | 111.8° | 106.1° |
| C27 | C6 | C7 | 119.3° | 117.3° |
| C25 | N6 | N3 | 121.1° | 123.4° |
| N2 | C6 | C7 | 129.0° | 136.7° |
| C6 | C7 | N3 | 116.2° | 118.7° |
| C6 | C7 | O1 | 124.1° | 120.7° |
| N6 | N3 | C7 | 123.8° | 122.7° |
| N6 | N3 | C8 | 114.7° | 118.6° |
| C7 | N3 | C8 | 121.4° | 118.7° |
| N3 | C7 | O1 | 119.7° | 120.6° |
| N3 | C8 | C9 | 115.2° | 109.5° |
| N3 | C8 | H6 | 108.1° | 109.4° |
| N3 | C8 | H7 | 108.0° | 109.5° |
| C8 | C9 | C10 | 109.8° | 109.5° |
| C9 | C8 | H6 | 108.0° | 109.5° |
| C9 | C8 | H7 | 108.0° | 109.5° |
| C8 | C9 | H8 | 109.4° | 109.4° |
| C8 | C9 | H9 | 109.4° | 109.5° |
| C9 | C10 | C11 | 114.4° | 109.5° |
| C9 | C10 | H10 | 108.2° | 109.5° |
| C9 | C10 | H11 | 108.2° | 109.5° |
| C10 | C9 | H8 | 109.4° | 109.5° |
| C10 | C9 | H9 | 109.4° | 109.5° |
| C10 | C11 | S1 | 113.3° | 109.5° |
| C11 | C10 | H10 | 108.2° | 109.5° |
| C11 | C10 | H11 | 108.2° | 109.4° |
| C10 | C11 | H12 | 108.5° | 109.5° |
| C10 | C11 | H13 | 108.5° | 109.5° |
| C11 | S1 | O2 | 109.5° | 110.5° |
| C11 | S1 | O3 | 107.5° | 110.6° |
| C11 | S1 | N4 | 105.6° | 104.4° |
| S1 | C11 | H12 | 108.5° | 109.5° |
| S1 | C11 | H13 | 108.5° | 109.4° |
| O2 | S1 | O3 | 118.9° | 121.1° |
| O2 | S1 | N4 | 107.3° | 104.2° |
| O3 | S1 | N4 | 107.2° | 104.3° |
| S1 | N4 | C12 | 115.2° | 120.0° |
| S1 | N4 | C19 | 117.6° | 120.0° |
| C12 | N4 | C19 | 110.5° | 120.0° |
| N4 | C12 | C13 | 113.0° | 109.4° |
| N4 | C12 | H14 | 108.6° | 109.5° |
| N4 | C12 | H15 | 108.6° | 109.4° |
| N4 | C19 | C20 | 115.3° | 109.5° |
| N4 | C19 | H28 | 108.0° | 109.5° |
| N4 | C19 | H29 | 108.0° | 109.5° |
| C12 | C13 | C14 | 113.2° | 109.4° |
| C13 | C12 | H14 | 108.6° | 109.5° |
| C13 | C12 | H15 | 108.6° | 109.4° |
| C12 | C13 | H16 | 108.5° | 109.5° |
| C12 | C13 | H17 | 108.5° | 109.5° |
| C19 | C20 | C24 | 111.7° | 109.5° |
| C19 | C20 | C21 | 110.8° | 109.5° |
| C20 | C19 | H28 | 108.0° | 109.4° |
| C20 | C19 | H29 | 108.0° | 109.5° |
| C19 | C20 | H30 | 108.2° | 109.5° |
| C24 | C20 | C21 | 109.9° | 109.2° |
| C20 | C24 | C23 | 112.2° | 109.3° |
| C24 | C20 | H30 | 108.1° | 109.5° |
| C20 | C24 | H38 | 108.8° | 109.6° |
| C20 | C24 | H39 | 108.8° | 109.5° |
| C20 | C21 | C22 | 112.7° | 109.3° |
| C21 | C20 | H30 | 108.0° | 109.5° |
| C20 | C21 | H31 | 108.7° | 109.5° |
| C20 | C21 | H32 | 108.7° | 109.5° |
| C13 | C14 | C15 | 112.7° | 109.5° |
| C14 | C13 | H16 | 108.5° | 109.5° |
| C14 | C13 | H17 | 108.5° | 109.5° |
| C13 | C14 | H18 | 108.7° | 109.4° |
| C13 | C14 | H19 | 108.7° | 109.5° |
| C14 | C15 | C16 | 115.2° | 109.5° |
| C15 | C14 | H18 | 108.6° | 109.4° |
| C15 | C14 | H19 | 108.7° | 109.5° |
| C14 | C15 | H20 | 108.0° | 109.5° |
| C14 | C15 | H21 | 108.0° | 109.5° |
| C15 | C16 | C17 | 114.0° | 109.5° |
| C16 | C15 | H20 | 108.0° | 109.5° |
| C16 | C15 | H21 | 108.0° | 109.4° |
| C15 | C16 | H23 | 108.3° | 109.5° |
| C15 | C16 | H22 | 108.4° | 109.4° |
| C24 | C23 | N5 | 109.9° | 109.5° |
| C24 | C23 | H37 | 109.4° | 109.5° |
| C24 | C23 | H36 | 109.4° | 109.4° |
| C23 | C24 | H38 | 108.8° | 109.4° |
| C23 | C24 | H39 | 108.8° | 109.5° |
| C21 | C22 | N5 | 110.2° | 109.5° |
| C22 | C21 | H31 | 108.6° | 109.5° |
| C22 | C21 | H32 | 108.7° | 109.5° |
| C21 | C22 | H33 | 109.3° | 109.4° |
| C21 | C22 | H34 | 109.3° | 109.5° |
| C23 | N5 | C22 | 110.6° | 111.2° |
| N5 | C23 | H37 | 109.4° | 109.5° |
| N5 | C23 | H36 | 109.4° | 109.5° |
| C23 | N5 | H35 | 109.2° | 111.0° |
| N5 | C22 | H33 | 109.3° | 109.4° |
| N5 | C22 | H34 | 109.3° | 109.5° |
| C22 | N5 | H35 | 109.2° | 110.9° |
| C16 | C17 | C18 | 112.6° | 109.5° |
| C17 | C16 | H23 | 108.3° | 109.5° |
| C17 | C16 | H22 | 108.3° | 109.4° |
| C16 | C17 | H24 | 108.7° | 109.5° |
| C16 | C17 | H25 | 108.7° | 109.4° |
| C18 | C17 | H24 | 108.7° | 109.5° |
| C18 | C17 | H25 | 108.7° | 109.4° |
| C17 | C18 | H27 | 109.5° | 109.5° |
| C17 | C18 | H48 | 109.5° | 109.5° |
| C17 | C18 | H26 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H10 | C10 | H11 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H23 | C16 | H22 | 109.5° | 109.5° |
| H24 | C17 | H25 | 109.5° | 109.5° |
| H27 | C18 | H48 | 109.5° | 109.5° |
| H27 | C18 | H26 | 109.4° | 109.4° |
| H48 | C18 | H26 | 109.5° | 109.5° |
| H28 | C19 | H29 | 109.5° | 109.5° |
| H31 | C21 | H32 | 109.5° | 109.5° |
| H33 | C22 | H34 | 109.5° | 109.4° |
| H37 | C23 | H36 | 109.5° | 109.5° |
| H38 | C24 | H39 | 109.5° | 109.5° |
| H40 | C26 | H41 | 109.5° | 109.5° |
| H40 | C26 | H42 | 109.5° | 109.4° |
| H41 | C26 | H42 | 109.5° | 109.4° |
| H45 | C29 | H43 | 109.5° | 109.5° |
| H45 | C29 | H44 | 109.5° | 109.5° |
| H43 | C29 | H44 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C31 | C3 | 179.0° | 179.7° |
| C1 | C2 | C31 | C30 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 178.4° | 180.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 1.6° | 0.0° |
| C1 | C2 | C31 | H47 | 0.2° | 0.0° |
| C29 | C28 | N1 | C5 | 3.7° | 0.0° |
| C29 | C28 | N1 | C27 | 178.3° | 180.0° |
| C29 | C28 | N1 | N2 | 176.4° | 180.0° |
| C29 | C28 | C27 | C25 | 0.1° | 0.0° |
| C29 | C28 | C27 | C6 | 179.2° | 180.0° |
| C28 | C29 | H45 | H43 | 120.0° | 120.0° |
| C28 | C29 | H45 | H44 | 120.0° | 120.0° |
| C28 | C29 | H43 | H44 | 119.9° | 119.9° |
| C2 | C31 | C30 | H47 | 180.0° | 180.0° |
| C2 | C31 | C30 | C5 | 1.2° | 0.1° |
| C31 | C2 | C3 | C4 | 0.6° | 0.4° |
| C31 | C2 | C1 | H3 | 89.5° | 90.3° |
| C31 | C2 | C1 | H1 | 150.5° | 29.7° |
| C31 | C2 | C1 | H2 | 30.5° | 149.7° |
| C31 | C2 | C3 | H4 | 179.4° | 179.7° |
| C2 | C31 | C30 | H46 | 178.8° | 179.7° |
| C30 | C31 | C2 | C3 | 1.2° | 0.3° |
| C31 | C30 | C5 | H46 | 180.0° | 179.6° |
| C31 | C30 | C5 | C4 | 5.6° | 0.4° |
| C31 | C30 | C5 | N1 | 177.6° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 4.8° | 0.0° |
| C3 | C2 | C1 | H3 | 89.5° | 90.1° |
| C3 | C2 | C1 | H1 | 30.5° | 149.9° |
| C3 | C2 | C1 | H2 | 150.5° | 30.0° |
| C3 | C2 | C31 | H47 | 178.7° | 179.7° |
| C2 | C3 | C4 | H5 | 175.2° | 179.9° |
| C30 | C5 | C4 | C3 | 7.3° | 0.4° |
| C30 | C5 | C4 | N1 | 171.6° | 179.6° |
| C30 | C5 | N1 | C28 | 57.1° | 145.0° |
| C30 | C5 | N1 | N2 | 130.9° | 35.0° |
| C5 | C30 | C31 | H47 | 178.8° | 179.9° |
| C30 | C5 | C4 | H5 | 172.6° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | N1 | 179.0° | 179.9° |
| C4 | C5 | N1 | C28 | 131.0° | 35.4° |
| C4 | C5 | N1 | N2 | 41.1° | 144.6° |
| C5 | C4 | C3 | H4 | 175.2° | 180.0° |
| C4 | C5 | C30 | H46 | 174.4° | 180.0° |
| C5 | N1 | C28 | N2 | 172.7° | 180.0° |
| C5 | N1 | C28 | C27 | 178.0° | 180.0° |
| C5 | N1 | N2 | C6 | 178.9° | 180.0° |
| N1 | C5 | C30 | H46 | 2.4° | 0.4° |
| N1 | C5 | C4 | H5 | 1.0° | 0.1° |
| C26 | C25 | C27 | C28 | 0.4° | 0.3° |
| C26 | C25 | C27 | N6 | 179.8° | 179.7° |
| C26 | C25 | C27 | C6 | 179.4° | 179.7° |
| C26 | C25 | N6 | N3 | 179.0° | 179.7° |
| C25 | C26 | H40 | H41 | 120.0° | 120.1° |
| C25 | C26 | H40 | H42 | 120.0° | 120.0° |
| C25 | C26 | H41 | H42 | 120.0° | 120.0° |
| N1 | C28 | C27 | C25 | 178.3° | 180.0° |
| N1 | C28 | C27 | C6 | 2.7° | 0.0° |
| C28 | N1 | N2 | C6 | 5.7° | 0.0° |
| N1 | C28 | C29 | H45 | 91.0° | 90.0° |
| N1 | C28 | C29 | H43 | 149.0° | 149.9° |
| N1 | C28 | C29 | H44 | 29.0° | 30.0° |
| C27 | C28 | N1 | N2 | 5.3° | 0.0° |
| C28 | C27 | C25 | C6 | 179.0° | 180.0° |
| C28 | C27 | C25 | N6 | 179.8° | 180.0° |
| C28 | C27 | C6 | N2 | 0.8° | 0.0° |
| C28 | C27 | C6 | C7 | 179.9° | 180.0° |
| C27 | C28 | C29 | H45 | 91.1° | 90.0° |
| C27 | C28 | C29 | H43 | 28.9° | 30.0° |
| C27 | C28 | C29 | H44 | 148.9° | 150.0° |
| N1 | N2 | C6 | C27 | 3.9° | 0.0° |
| N1 | N2 | C6 | C7 | 177.1° | 180.0° |
| C25 | C27 | C6 | N2 | 178.5° | 180.0° |
| C25 | C27 | C6 | C7 | 0.7° | 0.0° |
| C27 | C25 | N6 | N3 | 1.2° | 0.0° |
| C27 | C25 | C26 | H40 | 179.8° | 179.8° |
| C27 | C25 | C26 | H41 | 59.8° | 59.7° |
| C27 | C25 | C26 | H42 | 60.2° | 60.3° |
| C6 | C27 | C25 | N6 | 0.8° | 0.0° |
| C27 | C6 | N2 | C7 | 179.0° | 180.0° |
| C27 | C6 | C7 | N3 | 0.9° | 0.0° |
| C27 | C6 | C7 | O1 | 179.3° | 180.0° |
| C25 | N6 | N3 | C7 | 1.5° | 0.0° |
| C25 | N6 | N3 | C8 | 177.3° | 180.0° |
| N6 | C25 | C26 | H40 | 0.0° | 0.0° |
| N6 | C25 | C26 | H41 | 120.0° | 120.0° |
| N6 | C25 | C26 | H42 | 120.0° | 120.0° |
| N2 | C6 | C7 | N3 | 178.1° | 180.0° |
| N2 | C6 | C7 | O1 | 1.7° | 0.1° |
| C6 | C7 | N3 | N6 | 1.3° | 0.0° |
| C6 | C7 | N3 | O1 | 179.8° | 179.9° |
| C6 | C7 | N3 | C8 | 176.9° | 180.0° |
| N6 | N3 | C7 | C8 | 175.6° | 179.9° |
| N6 | N3 | C7 | O1 | 178.9° | 180.0° |
| N6 | N3 | C8 | C9 | 95.5° | 90.0° |
| N6 | N3 | C8 | H6 | 143.7° | 150.0° |
| N6 | N3 | C8 | H7 | 25.3° | 30.0° |
| C7 | N3 | C8 | C9 | 88.5° | 90.0° |
| C7 | N3 | C8 | H6 | 32.3° | 30.0° |
| C7 | N3 | C8 | H7 | 150.7° | 150.0° |
| C8 | N3 | C7 | O1 | 3.3° | 0.1° |
| N3 | C8 | C9 | H6 | 120.9° | 120.0° |
| N3 | C8 | C9 | H7 | 120.8° | 120.0° |
| N3 | C8 | C9 | C10 | 154.2° | 180.0° |
| N3 | C8 | H6 | H7 | 117.4° | 119.9° |
| N3 | C8 | C9 | H8 | 34.2° | 60.0° |
| N3 | C8 | C9 | H9 | 85.7° | 59.9° |
| C8 | C9 | C10 | H8 | 120.0° | 119.9° |
| C8 | C9 | C10 | H9 | 120.1° | 120.1° |
| C8 | C9 | C10 | C11 | 46.6° | 180.0° |
| C8 | C9 | C10 | H10 | 74.1° | 60.0° |
| C8 | C9 | C10 | H11 | 167.3° | 60.0° |
| C9 | C8 | H6 | H7 | 117.4° | 120.0° |
| C8 | C9 | H8 | H9 | 119.9° | 120.0° |
| C9 | C10 | C11 | H10 | 120.7° | 120.0° |
| C9 | C10 | C11 | H11 | 120.7° | 120.0° |
| C9 | C10 | C11 | S1 | 173.6° | 180.0° |
| C9 | C10 | H10 | H11 | 117.7° | 120.0° |
| C9 | C10 | C11 | H12 | 53.1° | 60.0° |
| C9 | C10 | C11 | H13 | 65.8° | 60.0° |
| C10 | C9 | C8 | H6 | 84.9° | 60.0° |
| C10 | C9 | C8 | H7 | 33.4° | 60.0° |
| C10 | C9 | H8 | H9 | 119.8° | 120.1° |
| C10 | C11 | S1 | H12 | 120.6° | 120.0° |
| C10 | C11 | S1 | H13 | 120.6° | 120.0° |
| C10 | C11 | S1 | O2 | 93.9° | 68.4° |
| C10 | C11 | S1 | O3 | 36.6° | 68.4° |
| C10 | C11 | S1 | N4 | 150.8° | 180.0° |
| C11 | C10 | H10 | H11 | 117.8° | 120.0° |
| C10 | C11 | H12 | H13 | 118.3° | 120.0° |
| C11 | C10 | C9 | H8 | 166.6° | 60.0° |
| C11 | C10 | C9 | H9 | 73.5° | 60.0° |
| C11 | S1 | O2 | O3 | 124.1° | 131.6° |
| C11 | S1 | O2 | N4 | 114.1° | 111.7° |
| C11 | S1 | O3 | N4 | 113.1° | 111.7° |
| C11 | S1 | N4 | C12 | 55.3° | 90.0° |
| C11 | S1 | N4 | C19 | 77.8° | 90.0° |
| S1 | C11 | C10 | H10 | 65.7° | 60.0° |
| S1 | C11 | C10 | H11 | 52.9° | 60.0° |
| S1 | C11 | H12 | H13 | 118.3° | 120.0° |
| O2 | S1 | O3 | N4 | 121.8° | 116.7° |
| O2 | S1 | N4 | C12 | 61.5° | 26.1° |
| O2 | S1 | N4 | C19 | 165.4° | 154.0° |
| O2 | S1 | C11 | H12 | 145.5° | 171.6° |
| O2 | S1 | C11 | H13 | 26.6° | 51.6° |
| O3 | S1 | N4 | C12 | 169.7° | 153.9° |
| O3 | S1 | N4 | C19 | 36.6° | 26.1° |
| O3 | S1 | C11 | H12 | 84.0° | 51.6° |
| O3 | S1 | C11 | H13 | 157.2° | 171.6° |
| S1 | N4 | C12 | C19 | 136.3° | 180.0° |
| S1 | N4 | C12 | C13 | 151.3° | 95.0° |
| S1 | N4 | C19 | C20 | 85.8° | 95.0° |
| N4 | S1 | C11 | H12 | 30.3° | 60.0° |
| N4 | S1 | C11 | H13 | 88.6° | 60.0° |
| S1 | N4 | C12 | H14 | 88.2° | 145.0° |
| S1 | N4 | C12 | H15 | 30.8° | 25.0° |
| S1 | N4 | C19 | H28 | 35.1° | 145.0° |
| S1 | N4 | C19 | H29 | 153.3° | 25.0° |
| N4 | C12 | C13 | H14 | 120.5° | 120.0° |
| N4 | C12 | C13 | H15 | 120.6° | 119.9° |
| C12 | N4 | C19 | C20 | 139.0° | 85.0° |
| N4 | C12 | C13 | C14 | 91.1° | 180.0° |
| N4 | C12 | H14 | H15 | 118.4° | 120.0° |
| N4 | C12 | C13 | H16 | 29.5° | 60.0° |
| N4 | C12 | C13 | H17 | 148.4° | 60.0° |
| C12 | N4 | C19 | H28 | 100.1° | 35.0° |
| C12 | N4 | C19 | H29 | 18.2° | 155.0° |
| C19 | N4 | C12 | C13 | 72.4° | 85.0° |
| N4 | C19 | C20 | H28 | 120.9° | 120.0° |
| N4 | C19 | C20 | H29 | 120.9° | 120.0° |
| N4 | C19 | C20 | C24 | 46.8° | 175.0° |
| N4 | C19 | C20 | C21 | 169.7° | 65.3° |
| C19 | N4 | C12 | H14 | 48.1° | 35.0° |
| C19 | N4 | C12 | H15 | 167.1° | 155.1° |
| N4 | C19 | H28 | H29 | 117.4° | 120.0° |
| N4 | C19 | C20 | H30 | 72.1° | 54.9° |
| C12 | C13 | C14 | H16 | 120.5° | 120.0° |
| C12 | C13 | C14 | H17 | 120.5° | 120.0° |
| C12 | C13 | C14 | C15 | 120.1° | 180.0° |
| C13 | C12 | H14 | H15 | 118.4° | 120.0° |
| C12 | C13 | H16 | H17 | 118.3° | 120.0° |
| C12 | C13 | C14 | H18 | 0.4° | 60.1° |
| C12 | C13 | C14 | H19 | 119.4° | 60.0° |
| C19 | C20 | C24 | C21 | 123.4° | 119.9° |
| C19 | C20 | C24 | H30 | 118.9° | 120.1° |
| C19 | C20 | C21 | H30 | 118.3° | 120.1° |
| C19 | C20 | C24 | C23 | 173.7° | 177.6° |
| C19 | C20 | C21 | C22 | 173.4° | 177.6° |
| C20 | C19 | H28 | H29 | 117.3° | 120.0° |
| C19 | C20 | C21 | H31 | 66.2° | 62.5° |
| C19 | C20 | C21 | H32 | 52.9° | 57.6° |
| C19 | C20 | C24 | H38 | 53.3° | 57.6° |
| C19 | C20 | C24 | H39 | 65.9° | 62.5° |
| C24 | C20 | C21 | H30 | 117.8° | 119.9° |
| C20 | C24 | C23 | H38 | 120.4° | 120.0° |
| C20 | C24 | C23 | H39 | 120.4° | 120.0° |
| C24 | C20 | C21 | C22 | 49.4° | 57.6° |
| C20 | C24 | C23 | N5 | 57.2° | 59.2° |
| C24 | C20 | C19 | H28 | 167.7° | 55.0° |
| C24 | C20 | C19 | H29 | 74.0° | 65.0° |
| C24 | C20 | C21 | H31 | 169.9° | 177.6° |
| C24 | C20 | C21 | H32 | 71.0° | 62.3° |
| C20 | C24 | C23 | H37 | 177.3° | 179.2° |
| C20 | C24 | C23 | H36 | 62.8° | 60.8° |
| C20 | C24 | H38 | H39 | 118.8° | 120.2° |
| C21 | C20 | C24 | C23 | 50.3° | 57.6° |
| C20 | C21 | C22 | H31 | 120.5° | 120.0° |
| C20 | C21 | C22 | H32 | 120.4° | 120.0° |
| C20 | C21 | C22 | N5 | 55.2° | 59.1° |
| C21 | C20 | C19 | H28 | 69.5° | 174.7° |
| C21 | C20 | C19 | H29 | 48.8° | 54.7° |
| C20 | C21 | H31 | H32 | 118.6° | 120.1° |
| C20 | C21 | C22 | H33 | 64.9° | 60.9° |
| C20 | C21 | C22 | H34 | 175.3° | 179.2° |
| C21 | C20 | C24 | H38 | 70.1° | 62.3° |
| C21 | C20 | C24 | H39 | 170.7° | 177.5° |
| C13 | C14 | C15 | H18 | 120.5° | 119.9° |
| C13 | C14 | C15 | H19 | 120.5° | 120.1° |
| C13 | C14 | C15 | C16 | 86.2° | 179.9° |
| C14 | C13 | C12 | H14 | 148.4° | 60.0° |
| C14 | C13 | C12 | H15 | 29.5° | 60.1° |
| C14 | C13 | H16 | H17 | 118.3° | 120.0° |
| C13 | C14 | H18 | H19 | 118.5° | 120.1° |
| C13 | C14 | C15 | H20 | 34.7° | 60.0° |
| C13 | C14 | C15 | H21 | 153.0° | 60.0° |
| C14 | C15 | C16 | H20 | 120.8° | 120.0° |
| C14 | C15 | C16 | H21 | 120.8° | 120.0° |
| C14 | C15 | C16 | C17 | 50.9° | 179.9° |
| C15 | C14 | C13 | H16 | 119.4° | 60.0° |
| C15 | C14 | C13 | H17 | 0.5° | 60.0° |
| C15 | C14 | H18 | H19 | 118.5° | 120.0° |
| C14 | C15 | H20 | H21 | 117.4° | 120.0° |
| C14 | C15 | C16 | H23 | 171.6° | 60.0° |
| C14 | C15 | C16 | H22 | 69.8° | 60.0° |
| C15 | C16 | C17 | H23 | 120.7° | 120.1° |
| C15 | C16 | C17 | H22 | 120.7° | 119.9° |
| C15 | C16 | C17 | C18 | 148.5° | 180.0° |
| C16 | C15 | C14 | H18 | 153.4° | 60.0° |
| C16 | C15 | C14 | H19 | 34.3° | 60.0° |
| C16 | C15 | H20 | H21 | 117.4° | 120.0° |
| C15 | C16 | H23 | H22 | 118.0° | 120.0° |
| C15 | C16 | C17 | H24 | 91.0° | 59.9° |
| C15 | C16 | C17 | H25 | 28.0° | 60.1° |
| C24 | C23 | N5 | H37 | 120.1° | 120.0° |
| C24 | C23 | N5 | H36 | 120.1° | 120.0° |
| C24 | C23 | N5 | C22 | 62.4° | 61.7° |
| C23 | C24 | C20 | H30 | 67.4° | 62.3° |
| C24 | C23 | H37 | H36 | 119.8° | 119.9° |
| C23 | C24 | H38 | H39 | 118.7° | 120.0° |
| C24 | C23 | N5 | H35 | 57.7° | 62.4° |
| C21 | C22 | N5 | C23 | 61.4° | 61.7° |
| C21 | C22 | N5 | H33 | 120.1° | 120.0° |
| C21 | C22 | N5 | H34 | 120.1° | 120.1° |
| C22 | C21 | C20 | H30 | 68.3° | 62.3° |
| C22 | C21 | H31 | H32 | 118.5° | 120.0° |
| C21 | C22 | H33 | H34 | 119.7° | 120.0° |
| C21 | C22 | N5 | H35 | 58.8° | 62.4° |
| C23 | N5 | C22 | H35 | 120.2° | 124.1° |
| C23 | N5 | C22 | H33 | 58.7° | 58.3° |
| C23 | N5 | C22 | H34 | 178.5° | 178.2° |
| N5 | C23 | H37 | H36 | 119.8° | 120.0° |
| N5 | C23 | C24 | H38 | 63.2° | 60.8° |
| N5 | C23 | C24 | H39 | 177.6° | 179.1° |
| N5 | C22 | C21 | H31 | 175.7° | 179.1° |
| N5 | C22 | C21 | H32 | 65.2° | 60.8° |
| N5 | C22 | H33 | H34 | 119.7° | 120.0° |
| C22 | N5 | C23 | H37 | 177.5° | 178.3° |
| C22 | N5 | C23 | H36 | 57.6° | 58.2° |
| C16 | C17 | C18 | H24 | 120.5° | 120.1° |
| C16 | C17 | C18 | H25 | 120.5° | 119.9° |
| C17 | C16 | C15 | H20 | 70.0° | 59.9° |
| C17 | C16 | C15 | H21 | 171.7° | 60.1° |
| C17 | C16 | H23 | H22 | 117.9° | 120.0° |
| C16 | C17 | H24 | H25 | 118.6° | 120.0° |
| C16 | C17 | C18 | H27 | 180.0° | 180.0° |
| C16 | C17 | C18 | H48 | 60.0° | 59.9° |
| C16 | C17 | C18 | H26 | 60.0° | 60.1° |
| C18 | C17 | C16 | H23 | 27.9° | 59.9° |
| C18 | C17 | C16 | H22 | 90.8° | 60.1° |
| C18 | C17 | H24 | H25 | 118.6° | 120.0° |
| C17 | C18 | H27 | H48 | 120.0° | 120.1° |
| C17 | C18 | H27 | H26 | 120.0° | 120.0° |
| C17 | C18 | H48 | H26 | 120.0° | 120.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H10 | C10 | C11 | H12 | 173.8° | 60.0° |
| H10 | C10 | C11 | H13 | 54.9° | 179.9° |
| H10 | C10 | C9 | H8 | 45.9° | 179.9° |
| H10 | C10 | C9 | H9 | 165.8° | 60.0° |
| H11 | C10 | C11 | H12 | 67.6° | 180.0° |
| H11 | C10 | C11 | H13 | 173.5° | 60.0° |
| H11 | C10 | C9 | H8 | 72.6° | 59.9° |
| H11 | C10 | C9 | H9 | 47.2° | 180.0° |
| H14 | C12 | C13 | H16 | 91.0° | 60.0° |
| H14 | C12 | C13 | H17 | 27.9° | 180.0° |
| H15 | C12 | C13 | H16 | 150.0° | 179.9° |
| H15 | C12 | C13 | H17 | 91.0° | 59.9° |
| H16 | C13 | C14 | H18 | 120.1° | 180.0° |
| H16 | C13 | C14 | H19 | 1.1° | 60.0° |
| H17 | C13 | C14 | H18 | 120.9° | 59.9° |
| H17 | C13 | C14 | H19 | 120.0° | 180.0° |
| H18 | C14 | C15 | H20 | 85.8° | 179.9° |
| H18 | C14 | C15 | H21 | 32.5° | 59.9° |
| H19 | C14 | C15 | H20 | 155.2° | 60.0° |
| H19 | C14 | C15 | H21 | 86.5° | 179.9° |
| H20 | C15 | C16 | H23 | 50.7° | 180.0° |
| H20 | C15 | C16 | H22 | 169.4° | 60.0° |
| H21 | C15 | C16 | H23 | 67.6° | 60.0° |
| H21 | C15 | C16 | H22 | 51.1° | 180.0° |
| H23 | C16 | C17 | H24 | 148.3° | 180.0° |
| H23 | C16 | C17 | H25 | 92.6° | 60.0° |
| H22 | C16 | C17 | H24 | 29.7° | 60.0° |
| H22 | C16 | C17 | H25 | 148.7° | 180.0° |
| H24 | C17 | C18 | H27 | 59.5° | 60.0° |
| H24 | C17 | C18 | H48 | 179.5° | 180.0° |
| H24 | C17 | C18 | H26 | 60.5° | 60.0° |
| H25 | C17 | C18 | H27 | 59.5° | 60.0° |
| H25 | C17 | C18 | H48 | 60.5° | 60.0° |
| H25 | C17 | C18 | H26 | 179.5° | 180.0° |
| H27 | C18 | H48 | H26 | 120.0° | 119.9° |
| H28 | C19 | C20 | H30 | 48.8° | 65.2° |
| H29 | C19 | C20 | H30 | 167.1° | 174.9° |
| H30 | C20 | C21 | H31 | 52.1° | 57.7° |
| H30 | C20 | C21 | H32 | 171.2° | 177.8° |
| H30 | C20 | C24 | H38 | 172.2° | 177.8° |
| H30 | C20 | C24 | H39 | 53.0° | 57.6° |
| H31 | C21 | C22 | H33 | 55.6° | 59.1° |
| H31 | C21 | C22 | H34 | 64.2° | 60.8° |
| H32 | C21 | C22 | H33 | 174.7° | 179.2° |
| H32 | C21 | C22 | H34 | 54.9° | 59.2° |
| H33 | C22 | N5 | H35 | 178.9° | 177.6° |
| H34 | C22 | N5 | H35 | 61.3° | 57.7° |
| H37 | C23 | C24 | H38 | 56.9° | 59.2° |
| H37 | C23 | C24 | H39 | 62.3° | 60.8° |
| H37 | C23 | N5 | H35 | 62.4° | 57.7° |
| H36 | C23 | C24 | H38 | 176.7° | 179.2° |
| H36 | C23 | C24 | H39 | 57.6° | 59.2° |
| H36 | C23 | N5 | H35 | 177.8° | 177.7° |
| H40 | C26 | H41 | H42 | 120.0° | 119.9° |
| H45 | C29 | H43 | H44 | 120.0° | 120.1° |
| H4 | C3 | C4 | H5 | 4.9° | 0.0° |
| H46 | C30 | C31 | H47 | 1.2° | 0.3° |
| H6 | C8 | C9 | H8 | 155.0° | 180.0° |
| H6 | C8 | C9 | H9 | 35.1° | 60.1° |
| H7 | C8 | C9 | H8 | 86.7° | 60.0° |
| H7 | C8 | C9 | H9 | 153.4° | 179.9° |
