MWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N1 | doub | 1.22Å | 1.23Å | |
| N1 | O2 | sing | 1.22Å | 1.22Å | |
| N1 | C1 | sing | 1.48Å | 1.44Å | |
| O5 | S1 | doub | 1.42Å | 1.43Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.75Å | |
| S1 | O4 | doub | 1.42Å | 1.44Å | |
| S1 | N3 | sing | 1.66Å | 1.64Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | O3 | sing | 1.43Å | 1.43Å | |
| C6 | N2 | sing | 1.40Å | 1.37Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.46Å | 1.46Å | |
| C12 | C8 | sing | 1.53Å | 1.52Å | |
| N3 | C13 | sing | 1.35Å | 1.38Å | |
| O6 | C13 | doub | 1.22Å | 1.21Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C24 | C23 | doub | 1.34Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.46Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| O3 | C10 | sing | 1.43Å | 1.42Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C23 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| CL1 | C42 | sing | 1.74Å | 1.74Å | |
| C14 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C22 | doub | 1.41Å | 1.41Å | Aromatic |
| C26 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C41 | C42 | doub | 1.38Å | 1.38Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.37Å | Aromatic |
| C42 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | O7 | sing | 1.36Å | 1.39Å | |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C27 | sing | 1.48Å | 1.48Å | |
| C40 | C39 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | O7 | sing | 1.36Å | 1.39Å | |
| C20 | C21 | sing | 1.39Å | 1.45Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C32 | doub | 1.40Å | 1.39Å | Aromatic |
| C37 | C36 | sing | 1.51Å | 1.51Å | |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C21 | doub | 1.32Å | 1.34Å | Aromatic |
| C36 | C35 | sing | 1.54Å | 1.54Å | |
| C36 | N6 | sing | 1.48Å | 1.46Å | |
| C39 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | N6 | sing | 1.39Å | 1.39Å | |
| C30 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C35 | C34 | sing | 1.55Å | 1.53Å | |
| N6 | C33 | sing | 1.48Å | 1.46Å | |
| C33 | C34 | sing | 1.55Å | 1.50Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C28 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C29 | H22 | sing | 1.08Å | 1.08Å | |
| C31 | H23 | sing | 1.08Å | 1.08Å | |
| C32 | H24 | sing | 1.08Å | 1.08Å | |
| C33 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å | |
| C34 | H27 | sing | 1.09Å | 1.10Å | |
| C34 | H28 | sing | 1.09Å | 1.10Å | |
| C35 | H29 | sing | 1.09Å | 1.10Å | |
| C35 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H31 | sing | 1.09Å | 1.10Å | |
| C38 | H32 | sing | 1.08Å | 1.08Å | |
| C39 | H33 | sing | 1.08Å | 1.08Å | |
| C40 | H34 | sing | 1.08Å | 1.08Å | |
| C41 | H35 | sing | 1.08Å | 1.08Å | |
| C9 | H36 | sing | 1.09Å | 1.10Å | |
| C9 | H37 | sing | 1.09Å | 1.10Å | |
| N2 | H38 | sing | 0.97Å | 1.00Å | |
| N5 | H39 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N1 | O2 | 123.7° | 120.1° |
| O1 | N1 | C1 | 117.9° | 120.0° |
| O2 | N1 | C1 | 118.4° | 120.0° |
| N1 | C1 | C2 | 115.3° | 120.0° |
| N1 | C1 | C6 | 123.1° | 120.1° |
| O5 | S1 | C3 | 108.6° | 106.4° |
| O5 | S1 | O4 | 117.8° | 123.1° |
| O5 | S1 | N3 | 110.7° | 106.4° |
| C1 | C2 | C3 | 118.4° | 120.0° |
| C2 | C1 | C6 | 121.5° | 119.9° |
| C1 | C2 | H20 | 120.8° | 120.0° |
| C2 | C3 | S1 | 118.7° | 119.9° |
| C2 | C3 | C4 | 121.6° | 120.2° |
| C3 | C2 | H20 | 120.8° | 120.0° |
| C1 | C6 | N2 | 121.3° | 120.1° |
| C1 | C6 | C5 | 117.5° | 119.9° |
| C3 | S1 | O4 | 107.8° | 106.4° |
| C3 | S1 | N3 | 102.9° | 107.2° |
| S1 | C3 | C4 | 119.6° | 119.9° |
| O4 | S1 | N3 | 107.9° | 106.4° |
| S1 | N3 | C13 | 127.2° | 120.0° |
| S1 | N3 | H1 | 116.4° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | H2 | 120.1° | 119.9° |
| C12 | C11 | O3 | 111.5° | 109.4° |
| C11 | C12 | C8 | 109.6° | 109.2° |
| C12 | C11 | H14 | 109.0° | 109.5° |
| C12 | C11 | H15 | 108.9° | 109.5° |
| C11 | C12 | H16 | 109.4° | 109.6° |
| C11 | C12 | H17 | 109.4° | 109.5° |
| C11 | O3 | C10 | 111.9° | 114.1° |
| O3 | C11 | H14 | 109.0° | 109.5° |
| O3 | C11 | H15 | 109.0° | 109.5° |
| N2 | C6 | C5 | 121.2° | 120.0° |
| C6 | N2 | C7 | 120.4° | 120.0° |
| C6 | N2 | H38 | 106.7° | 120.0° |
| C6 | C5 | C4 | 121.1° | 119.9° |
| C6 | C5 | H3 | 119.5° | 120.1° |
| N2 | C7 | C8 | 111.1° | 109.5° |
| N2 | C7 | H4 | 109.1° | 109.4° |
| N2 | C7 | H5 | 109.1° | 109.5° |
| C7 | N2 | H38 | 106.7° | 120.0° |
| C12 | C8 | C7 | 113.0° | 109.5° |
| C12 | C8 | C9 | 108.7° | 109.0° |
| C12 | C8 | H6 | 107.5° | 109.6° |
| C8 | C12 | H16 | 109.4° | 109.5° |
| C8 | C12 | H17 | 109.4° | 109.5° |
| N3 | C13 | O6 | 123.5° | 120.0° |
| N3 | C13 | C14 | 112.5° | 120.0° |
| C13 | N3 | H1 | 116.4° | 120.0° |
| O6 | C13 | C14 | 123.8° | 120.0° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C4 | C5 | H3 | 119.4° | 120.0° |
| C23 | C24 | C25 | 106.6° | 106.9° |
| C24 | C23 | N5 | 110.2° | 109.9° |
| C23 | C24 | H11 | 126.7° | 126.5° |
| C24 | C23 | H21 | 124.9° | 125.1° |
| C24 | C25 | C26 | 135.5° | 134.2° |
| C24 | C25 | C22 | 106.6° | 106.3° |
| C25 | C24 | H11 | 126.7° | 126.6° |
| C13 | C14 | C15 | 118.4° | 120.1° |
| C13 | C14 | C19 | 121.7° | 120.0° |
| C7 | C8 | C9 | 112.5° | 109.6° |
| C8 | C7 | H4 | 109.1° | 109.4° |
| C8 | C7 | H5 | 109.1° | 109.5° |
| C7 | C8 | H6 | 107.5° | 109.5° |
| C8 | C9 | C10 | 109.7° | 109.2° |
| C9 | C8 | H6 | 107.5° | 109.6° |
| C8 | C9 | H36 | 109.4° | 109.5° |
| C8 | C9 | H37 | 109.4° | 109.6° |
| O3 | C10 | C9 | 112.3° | 109.4° |
| O3 | C10 | H7 | 108.8° | 109.5° |
| O3 | C10 | H8 | 108.8° | 109.5° |
| C14 | C15 | C16 | 119.9° | 120.2° |
| C15 | C14 | C19 | 119.8° | 119.9° |
| C14 | C15 | H9 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.3° |
| C16 | C15 | H9 | 120.0° | 119.9° |
| C15 | C16 | H18 | 119.8° | 119.8° |
| C23 | N5 | C22 | 108.2° | 110.0° |
| N5 | C23 | H21 | 124.9° | 125.0° |
| C23 | N5 | H39 | 125.9° | 125.0° |
| CL1 | C42 | C41 | 118.4° | 120.0° |
| CL1 | C42 | C37 | 119.7° | 120.0° |
| C14 | C19 | O7 | 122.5° | 120.2° |
| C14 | C19 | C18 | 120.1° | 119.7° |
| C16 | C17 | C18 | 119.3° | 120.2° |
| C16 | C17 | C27 | 121.5° | 119.9° |
| C17 | C16 | H18 | 119.8° | 119.9° |
| C26 | C25 | C22 | 117.9° | 119.6° |
| C25 | C26 | C20 | 117.8° | 118.0° |
| C25 | C26 | H12 | 121.1° | 121.0° |
| C25 | C22 | N5 | 108.3° | 107.0° |
| C25 | C22 | N4 | 126.1° | 119.9° |
| C26 | C20 | O7 | 121.3° | 120.3° |
| C26 | C20 | C21 | 119.5° | 119.3° |
| C20 | C26 | H12 | 121.1° | 121.0° |
| C9 | C10 | H7 | 108.8° | 109.5° |
| C9 | C10 | H8 | 108.8° | 109.5° |
| C10 | C9 | H36 | 109.4° | 109.5° |
| C10 | C9 | H37 | 109.4° | 109.5° |
| C42 | C41 | C40 | 119.2° | 120.0° |
| C41 | C42 | C37 | 121.9° | 120.0° |
| C42 | C41 | H35 | 120.4° | 120.0° |
| C41 | C40 | C39 | 120.3° | 120.1° |
| C41 | C40 | H34 | 119.9° | 120.0° |
| C40 | C41 | H35 | 120.4° | 120.1° |
| C42 | C37 | C36 | 120.3° | 120.0° |
| C42 | C37 | C38 | 117.9° | 120.0° |
| N5 | C22 | N4 | 125.5° | 133.1° |
| C22 | N5 | H39 | 125.9° | 125.0° |
| C29 | C28 | C27 | 121.6° | 119.9° |
| C28 | C29 | C30 | 119.1° | 120.0° |
| C29 | C28 | H13 | 119.2° | 120.1° |
| C28 | C29 | H22 | 120.5° | 119.9° |
| C28 | C27 | C17 | 119.7° | 120.1° |
| C28 | C27 | C32 | 118.3° | 119.9° |
| C27 | C28 | H13 | 119.2° | 120.0° |
| O7 | C19 | C18 | 117.4° | 120.1° |
| C19 | O7 | C20 | 123.1° | 118.0° |
| C19 | C18 | C17 | 120.3° | 119.8° |
| C19 | C18 | H19 | 119.9° | 120.1° |
| C22 | N4 | C21 | 115.5° | 121.7° |
| C18 | C17 | C27 | 118.6° | 119.9° |
| C17 | C18 | H19 | 119.8° | 120.1° |
| C17 | C27 | C32 | 121.5° | 120.0° |
| C40 | C39 | C38 | 120.1° | 120.0° |
| C40 | C39 | H33 | 120.0° | 120.0° |
| C39 | C40 | H34 | 119.9° | 120.0° |
| O7 | C20 | C21 | 119.2° | 120.4° |
| C20 | C21 | N4 | 123.1° | 121.6° |
| C20 | C21 | H10 | 118.4° | 119.2° |
| C29 | C30 | N6 | 119.7° | 119.9° |
| C29 | C30 | C31 | 120.2° | 120.1° |
| C30 | C29 | H22 | 120.4° | 120.0° |
| C27 | C32 | C31 | 121.5° | 120.0° |
| C27 | C32 | H24 | 119.2° | 120.0° |
| C36 | C37 | C38 | 121.8° | 120.0° |
| C37 | C36 | C35 | 114.7° | 109.9° |
| C37 | C36 | N6 | 110.7° | 110.0° |
| C37 | C36 | H31 | 108.7° | 110.1° |
| C37 | C38 | C39 | 120.6° | 120.0° |
| C37 | C38 | H32 | 119.7° | 120.0° |
| N4 | C21 | H10 | 118.4° | 119.2° |
| C35 | C36 | N6 | 104.8° | 107.0° |
| C36 | C35 | C34 | 103.6° | 105.2° |
| C36 | C35 | H29 | 110.9° | 110.3° |
| C36 | C35 | H30 | 110.9° | 110.3° |
| C35 | C36 | H31 | 108.4° | 109.9° |
| C36 | N6 | C30 | 119.0° | 111.0° |
| C36 | N6 | C33 | 109.1° | 105.8° |
| N6 | C36 | H31 | 109.4° | 109.9° |
| C39 | C38 | H32 | 119.7° | 120.0° |
| C38 | C39 | H33 | 119.9° | 120.0° |
| N6 | C30 | C31 | 120.1° | 119.9° |
| C30 | N6 | C33 | 119.1° | 111.0° |
| C30 | C31 | C32 | 119.1° | 120.0° |
| C30 | C31 | H23 | 120.4° | 120.0° |
| C32 | C31 | H23 | 120.4° | 120.0° |
| C31 | C32 | H24 | 119.3° | 120.0° |
| C35 | C34 | C33 | 101.2° | 102.9° |
| C35 | C34 | H27 | 111.5° | 110.7° |
| C35 | C34 | H28 | 111.5° | 110.8° |
| C34 | C35 | H29 | 110.9° | 110.3° |
| C34 | C35 | H30 | 110.9° | 110.4° |
| N6 | C33 | C34 | 102.7° | 103.3° |
| N6 | C33 | H25 | 111.1° | 110.7° |
| N6 | C33 | H26 | 111.1° | 110.8° |
| C34 | C33 | H25 | 111.1° | 110.7° |
| C34 | C33 | H26 | 111.1° | 110.7° |
| C33 | C34 | H27 | 111.5° | 110.7° |
| C33 | C34 | H28 | 111.5° | 110.7° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.4° | 109.5° |
| H16 | C12 | H17 | 109.4° | 109.5° |
| H25 | C33 | H26 | 109.5° | 110.6° |
| H27 | C34 | H28 | 109.5° | 110.7° |
| H29 | C35 | H30 | 109.4° | 110.2° |
| H36 | C9 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N1 | O2 | C1 | 179.5° | 179.8° |
| O1 | N1 | C1 | C2 | 4.2° | 143.8° |
| O1 | N1 | C1 | C6 | 178.8° | 36.3° |
| O2 | N1 | C1 | C2 | 175.4° | 36.0° |
| O2 | N1 | C1 | C6 | 1.6° | 143.9° |
| N1 | C1 | C2 | C6 | 177.1° | 180.0° |
| N1 | C1 | C2 | C3 | 179.8° | 179.8° |
| N1 | C1 | C6 | N2 | 3.1° | 0.0° |
| N1 | C1 | C6 | C5 | 178.5° | 180.0° |
| N1 | C1 | C2 | H20 | 0.2° | 0.0° |
| O5 | S1 | C3 | C2 | 24.2° | 156.5° |
| O5 | S1 | C3 | O4 | 128.7° | 132.9° |
| O5 | S1 | C3 | N3 | 117.4° | 113.6° |
| O5 | S1 | O4 | N3 | 126.2° | 123.0° |
| O5 | S1 | C3 | C4 | 159.0° | 23.0° |
| O5 | S1 | N3 | C13 | 68.3° | 48.5° |
| O5 | S1 | N3 | H1 | 111.7° | 131.5° |
| C1 | C2 | C3 | H20 | 180.0° | 179.8° |
| C1 | C2 | C3 | S1 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 3.3° | 0.5° |
| C2 | C1 | C6 | N2 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 1.7° | 0.0° |
| C3 | C2 | C1 | C6 | 2.8° | 0.3° |
| C2 | C3 | S1 | C4 | 176.8° | 179.5° |
| C2 | C3 | S1 | O4 | 152.9° | 23.6° |
| C2 | C3 | S1 | N3 | 93.2° | 90.0° |
| C2 | C3 | C4 | C5 | 2.8° | 0.5° |
| C2 | C3 | C4 | H2 | 177.2° | 179.7° |
| C1 | C6 | N2 | C5 | 178.3° | 180.0° |
| C1 | C6 | N2 | C7 | 167.7° | 173.8° |
| C1 | C6 | C5 | C4 | 1.1° | 0.0° |
| C1 | C6 | C5 | H3 | 178.9° | 180.0° |
| C6 | C1 | C2 | H20 | 177.2° | 180.0° |
| C1 | C6 | N2 | H38 | 46.1° | 6.3° |
| C3 | S1 | O4 | N3 | 110.5° | 114.1° |
| C3 | S1 | N3 | C13 | 175.8° | 65.0° |
| S1 | C3 | C4 | C5 | 179.5° | 180.0° |
| C3 | S1 | N3 | H1 | 4.2° | 115.0° |
| S1 | C3 | C4 | H2 | 0.5° | 0.2° |
| S1 | C3 | C2 | H20 | 0.1° | 0.2° |
| O4 | S1 | C3 | C4 | 30.3° | 155.9° |
| O4 | S1 | N3 | C13 | 62.0° | 178.5° |
| O4 | S1 | N3 | H1 | 118.0° | 1.5° |
| N3 | S1 | C3 | C4 | 83.6° | 90.5° |
| S1 | N3 | C13 | H1 | 180.0° | 180.0° |
| S1 | N3 | C13 | O6 | 5.6° | 0.0° |
| S1 | N3 | C13 | C14 | 170.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.7° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | H3 | 178.3° | 179.8° |
| C4 | C3 | C2 | H20 | 176.7° | 179.7° |
| C12 | C11 | O3 | H14 | 120.3° | 119.9° |
| C12 | C11 | O3 | H15 | 120.3° | 120.0° |
| C11 | C12 | C8 | H16 | 120.0° | 120.0° |
| C11 | C12 | C8 | H17 | 120.0° | 119.9° |
| C11 | C12 | C8 | C7 | 178.4° | 176.9° |
| C11 | C12 | C8 | C9 | 56.0° | 57.0° |
| C12 | C11 | O3 | C10 | 58.9° | 61.2° |
| C11 | C12 | C8 | H6 | 60.1° | 62.9° |
| C12 | C11 | H14 | H15 | 119.0° | 120.0° |
| C11 | C12 | H16 | H17 | 119.9° | 120.1° |
| O3 | C11 | C12 | C8 | 58.1° | 57.6° |
| C11 | O3 | C10 | C9 | 58.2° | 61.2° |
| C11 | O3 | C10 | H7 | 178.7° | 58.8° |
| C11 | O3 | C10 | H8 | 62.2° | 178.8° |
| O3 | C11 | H14 | H15 | 119.1° | 120.1° |
| O3 | C11 | C12 | H16 | 178.2° | 62.3° |
| O3 | C11 | C12 | H17 | 61.9° | 177.6° |
| C6 | N2 | C7 | H38 | 121.6° | 179.9° |
| N2 | C6 | C5 | C4 | 179.5° | 180.0° |
| C6 | N2 | C7 | C8 | 162.1° | 180.0° |
| N2 | C6 | C5 | H3 | 0.5° | 0.0° |
| C6 | N2 | C7 | H4 | 41.9° | 60.1° |
| C6 | N2 | C7 | H5 | 77.7° | 60.0° |
| C5 | C6 | N2 | C7 | 14.0° | 6.2° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 178.3° | 180.0° |
| C5 | C6 | N2 | H38 | 135.6° | 173.8° |
| N2 | C7 | C8 | C12 | 42.0° | 65.4° |
| N2 | C7 | C8 | H4 | 120.2° | 120.0° |
| N2 | C7 | C8 | H5 | 120.3° | 120.0° |
| N2 | C7 | C8 | C9 | 165.5° | 175.0° |
| N2 | C7 | H4 | H5 | 119.3° | 120.0° |
| N2 | C7 | C8 | H6 | 76.4° | 54.8° |
| C12 | C8 | C7 | C9 | 123.5° | 119.5° |
| C12 | C8 | C7 | H6 | 118.4° | 120.3° |
| C12 | C8 | C9 | H6 | 116.0° | 120.0° |
| C12 | C8 | C9 | C10 | 55.0° | 57.0° |
| C12 | C8 | C7 | H4 | 162.2° | 54.5° |
| C12 | C8 | C7 | H5 | 78.3° | 174.5° |
| C8 | C12 | C11 | H14 | 178.5° | 177.6° |
| C8 | C12 | C11 | H15 | 62.2° | 62.4° |
| C8 | C12 | H16 | H17 | 119.9° | 120.2° |
| C12 | C8 | C9 | H36 | 175.0° | 176.9° |
| C12 | C8 | C9 | H37 | 65.0° | 63.0° |
| N3 | C13 | O6 | C14 | 175.1° | 179.9° |
| N3 | C13 | C14 | C15 | 129.9° | 0.1° |
| N3 | C13 | C14 | C19 | 46.7° | 180.0° |
| O6 | C13 | C14 | C15 | 45.7° | 180.0° |
| O6 | C13 | C14 | C19 | 137.8° | 0.1° |
| O6 | C13 | N3 | H1 | 174.4° | 180.0° |
| C23 | C24 | C25 | H11 | 180.0° | 179.8° |
| C24 | C23 | N5 | H21 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 178.5° | 179.9° |
| C23 | C24 | C25 | C22 | 1.3° | 0.0° |
| C24 | C23 | N5 | C22 | 0.3° | 0.2° |
| C24 | C23 | N5 | H39 | 179.7° | 180.0° |
| C25 | C24 | C23 | N5 | 0.6° | 0.1° |
| C24 | C25 | C26 | C22 | 177.0° | 180.0° |
| C24 | C25 | C26 | C20 | 178.6° | 180.0° |
| C24 | C25 | C22 | N5 | 1.5° | 0.1° |
| C24 | C25 | C22 | N4 | 180.0° | 179.8° |
| C24 | C25 | C26 | H12 | 1.4° | 0.0° |
| C25 | C24 | C23 | H21 | 179.3° | 180.0° |
| C13 | C14 | C15 | C19 | 176.6° | 179.9° |
| C13 | C14 | C15 | C16 | 177.0° | 180.0° |
| C13 | C14 | C19 | O7 | 3.1° | 0.0° |
| C13 | C14 | C19 | C18 | 176.8° | 179.9° |
| C14 | C13 | N3 | H1 | 10.0° | 0.0° |
| C13 | C14 | C15 | H9 | 3.0° | 0.4° |
| C7 | C8 | C9 | H6 | 118.1° | 120.2° |
| C7 | C8 | C9 | C10 | 179.1° | 176.8° |
| C8 | C7 | H4 | H5 | 119.3° | 120.0° |
| C7 | C8 | C12 | H16 | 58.4° | 56.9° |
| C7 | C8 | C12 | H17 | 61.5° | 63.2° |
| C7 | C8 | C9 | H36 | 59.1° | 63.2° |
| C7 | C8 | C9 | H37 | 60.8° | 56.9° |
| C8 | C7 | N2 | H38 | 76.3° | 0.0° |
| C8 | C9 | C10 | O3 | 56.4° | 57.6° |
| C8 | C9 | C10 | H36 | 120.0° | 119.9° |
| C8 | C9 | C10 | H37 | 120.0° | 119.9° |
| C9 | C8 | C7 | H4 | 74.3° | 65.0° |
| C9 | C8 | C7 | H5 | 45.2° | 55.0° |
| C8 | C9 | C10 | H7 | 176.9° | 62.4° |
| C8 | C9 | C10 | H8 | 64.0° | 177.6° |
| C9 | C8 | C12 | H16 | 176.0° | 63.0° |
| C9 | C8 | C12 | H17 | 64.1° | 176.9° |
| C8 | C9 | H36 | H37 | 119.9° | 120.2° |
| O3 | C10 | C9 | H7 | 120.4° | 120.0° |
| O3 | C10 | C9 | H8 | 120.4° | 120.0° |
| O3 | C10 | H7 | H8 | 118.7° | 120.1° |
| C10 | O3 | C11 | H14 | 179.2° | 178.9° |
| C10 | O3 | C11 | H15 | 61.4° | 58.8° |
| O3 | C10 | C9 | H36 | 176.5° | 177.5° |
| O3 | C10 | C9 | H37 | 63.6° | 62.3° |
| C14 | C15 | C16 | H9 | 180.0° | 179.6° |
| C14 | C15 | C16 | C17 | 2.1° | 0.0° |
| C15 | C14 | C19 | O7 | 179.6° | 179.9° |
| C15 | C14 | C19 | C18 | 0.2° | 0.0° |
| C14 | C15 | C16 | H18 | 177.9° | 180.0° |
| C16 | C15 | C14 | C19 | 0.4° | 0.1° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 4.6° | 0.0° |
| C15 | C16 | C17 | C27 | 175.8° | 180.0° |
| C23 | N5 | C22 | C25 | 1.1° | 0.2° |
| C23 | N5 | C22 | H39 | 180.0° | 179.8° |
| C23 | N5 | C22 | N4 | 179.6° | 179.7° |
| N5 | C23 | C24 | H11 | 179.4° | 180.0° |
| CL1 | C42 | C41 | C37 | 179.7° | 179.4° |
| CL1 | C42 | C41 | C40 | 179.6° | 180.0° |
| CL1 | C42 | C37 | C36 | 0.9° | 0.3° |
| CL1 | C42 | C37 | C38 | 180.0° | 180.0° |
| CL1 | C42 | C41 | H35 | 0.4° | 0.6° |
| C14 | C19 | O7 | C18 | 179.8° | 180.0° |
| C14 | C19 | C18 | C17 | 2.3° | 0.0° |
| C14 | C19 | O7 | C20 | 110.3° | 176.1° |
| C19 | C14 | C15 | H9 | 179.7° | 179.7° |
| C14 | C19 | C18 | H19 | 177.7° | 180.0° |
| C16 | C17 | C27 | C28 | 30.0° | 0.0° |
| C16 | C17 | C18 | C19 | 4.7° | 0.0° |
| C16 | C17 | C18 | C27 | 171.4° | 180.0° |
| C16 | C17 | C27 | C32 | 157.6° | 179.9° |
| C17 | C16 | C15 | H9 | 177.9° | 179.7° |
| C16 | C17 | C18 | H19 | 175.2° | 180.0° |
| C25 | C26 | C20 | H12 | 180.0° | 180.0° |
| C26 | C25 | C22 | N5 | 179.3° | 179.9° |
| C26 | C25 | C22 | N4 | 2.2° | 0.2° |
| C25 | C26 | C20 | O7 | 178.1° | 180.0° |
| C25 | C26 | C20 | C21 | 0.5° | 0.3° |
| C26 | C25 | C24 | H11 | 1.5° | 0.1° |
| C22 | C25 | C26 | C20 | 1.6° | 0.1° |
| C25 | C22 | N5 | N4 | 178.5° | 179.9° |
| C25 | C22 | N4 | C21 | 1.4° | 0.2° |
| C22 | C25 | C24 | H11 | 178.7° | 179.9° |
| C22 | C25 | C26 | H12 | 178.4° | 180.0° |
| C25 | C22 | N5 | H39 | 178.9° | 180.0° |
| C26 | C20 | O7 | C19 | 30.3° | 94.6° |
| C26 | C20 | O7 | C21 | 178.6° | 179.7° |
| C26 | C20 | C21 | N4 | 0.4° | 0.3° |
| C26 | C20 | C21 | H10 | 179.6° | 179.7° |
| C10 | C9 | C8 | H6 | 61.1° | 63.0° |
| C9 | C10 | H7 | H8 | 118.7° | 120.0° |
| C10 | C9 | H36 | H37 | 119.9° | 120.2° |
| C42 | C41 | C40 | H35 | 180.0° | 179.4° |
| C42 | C41 | C40 | C39 | 0.2° | 0.4° |
| C41 | C42 | C37 | C36 | 179.3° | 179.6° |
| C41 | C42 | C37 | C38 | 0.3° | 0.6° |
| C42 | C41 | C40 | H34 | 179.8° | 179.7° |
| C40 | C41 | C42 | C37 | 0.2° | 0.7° |
| C41 | C40 | C39 | H34 | 180.0° | 180.0° |
| C41 | C40 | C39 | C38 | 1.0° | 0.0° |
| C41 | C40 | C39 | H33 | 179.0° | 180.0° |
| C42 | C37 | C36 | C38 | 179.0° | 179.8° |
| C42 | C37 | C36 | C35 | 80.2° | 81.7° |
| C42 | C37 | C36 | N6 | 161.5° | 160.7° |
| C42 | C37 | C38 | C39 | 1.1° | 0.2° |
| C42 | C37 | C36 | H31 | 41.4° | 39.5° |
| C42 | C37 | C38 | H32 | 178.9° | 179.8° |
| C37 | C42 | C41 | H35 | 179.9° | 180.0° |
| N5 | C22 | N4 | C21 | 179.6° | 180.0° |
| C22 | N5 | C23 | H21 | 179.7° | 180.0° |
| C29 | C28 | C27 | H13 | 180.0° | 179.7° |
| C29 | C28 | C27 | C17 | 176.0° | 180.0° |
| C28 | C29 | C30 | H22 | 180.0° | 179.9° |
| C29 | C28 | C27 | C32 | 3.4° | 0.1° |
| C28 | C29 | C30 | N6 | 179.1° | 180.0° |
| C28 | C29 | C30 | C31 | 0.1° | 0.0° |
| C28 | C27 | C17 | C18 | 141.2° | 180.0° |
| C28 | C27 | C17 | C32 | 172.4° | 179.9° |
| C27 | C28 | C29 | C30 | 1.5° | 0.1° |
| C28 | C27 | C32 | C31 | 3.7° | 0.1° |
| C27 | C28 | C29 | H22 | 178.5° | 180.0° |
| C28 | C27 | C32 | H24 | 176.3° | 180.0° |
| O7 | C19 | C18 | C17 | 177.9° | 180.0° |
| C19 | O7 | C20 | C21 | 151.1° | 85.6° |
| O7 | C19 | C18 | H19 | 2.2° | 0.1° |
| C19 | C18 | C17 | H19 | 180.0° | 180.0° |
| C19 | C18 | C17 | C27 | 176.2° | 180.0° |
| C18 | C19 | O7 | C20 | 69.5° | 3.8° |
| C22 | N4 | C21 | C20 | 0.0° | 0.1° |
| C22 | N4 | C21 | H10 | 180.0° | 180.0° |
| N4 | C22 | N5 | H39 | 0.4° | 0.1° |
| C18 | C17 | C27 | C32 | 31.2° | 0.1° |
| C18 | C17 | C16 | H18 | 175.4° | 180.0° |
| C17 | C27 | C32 | C31 | 176.2° | 180.0° |
| C17 | C27 | C28 | H13 | 4.0° | 0.3° |
| C27 | C17 | C16 | H18 | 4.2° | 0.0° |
| C27 | C17 | C18 | H19 | 3.8° | 0.0° |
| C17 | C27 | C32 | H24 | 3.8° | 0.1° |
| C40 | C39 | C38 | C37 | 1.4° | 0.0° |
| C40 | C39 | C38 | H33 | 180.0° | 180.0° |
| C40 | C39 | C38 | H32 | 178.6° | 180.0° |
| C39 | C40 | C41 | H35 | 179.8° | 179.7° |
| O7 | C20 | C21 | N4 | 179.0° | 180.0° |
| O7 | C20 | C21 | H10 | 1.0° | 0.0° |
| O7 | C20 | C26 | H12 | 1.8° | 0.0° |
| C20 | C21 | N4 | H10 | 180.0° | 180.0° |
| C21 | C20 | C26 | H12 | 179.6° | 179.8° |
| C29 | C30 | N6 | C36 | 16.4° | 33.5° |
| C29 | C30 | N6 | C31 | 179.1° | 179.9° |
| C29 | C30 | C31 | C32 | 0.2° | 0.0° |
| C29 | C30 | N6 | C33 | 153.9° | 150.9° |
| C30 | C29 | C28 | H13 | 178.5° | 179.8° |
| C29 | C30 | C31 | H23 | 179.8° | 179.9° |
| C27 | C32 | C31 | C30 | 2.2° | 0.0° |
| C27 | C32 | C31 | H24 | 180.0° | 180.0° |
| C32 | C27 | C28 | H13 | 176.6° | 179.8° |
| C27 | C32 | C31 | H23 | 177.8° | 179.9° |
| C37 | C36 | C35 | N6 | 121.6° | 119.4° |
| C37 | C36 | C35 | H31 | 121.7° | 121.3° |
| C37 | C36 | N6 | H31 | 119.7° | 121.3° |
| C36 | C37 | C38 | C39 | 179.9° | 180.0° |
| C37 | C36 | N6 | C30 | 86.2° | 94.8° |
| C37 | C36 | C35 | C34 | 103.0° | 120.6° |
| C37 | C36 | N6 | C33 | 132.5° | 144.7° |
| C37 | C36 | C35 | H29 | 16.1° | 120.4° |
| C37 | C36 | C35 | H30 | 138.0° | 1.6° |
| C36 | C37 | C38 | H32 | 0.1° | 0.0° |
| C38 | C37 | C36 | C35 | 98.9° | 98.5° |
| C38 | C37 | C36 | N6 | 19.4° | 19.1° |
| C37 | C38 | C39 | H32 | 180.0° | 180.0° |
| C38 | C37 | C36 | H31 | 139.6° | 140.3° |
| C37 | C38 | C39 | H33 | 178.6° | 180.0° |
| C35 | C36 | N6 | H31 | 116.1° | 119.3° |
| C35 | C36 | N6 | C30 | 149.6° | 145.8° |
| C36 | C35 | C34 | H29 | 119.1° | 118.9° |
| C36 | C35 | C34 | H30 | 119.1° | 119.0° |
| C35 | C36 | N6 | C33 | 8.3° | 25.3° |
| C36 | C35 | C34 | C33 | 37.4° | 21.9° |
| C36 | C35 | C34 | H27 | 81.2° | 140.3° |
| C36 | C35 | C34 | H28 | 156.1° | 96.4° |
| C36 | C35 | H29 | H30 | 122.7° | 122.1° |
| C36 | N6 | C30 | C33 | 137.5° | 117.4° |
| C36 | N6 | C30 | C31 | 162.6° | 146.6° |
| N6 | C36 | C35 | C34 | 18.6° | 1.2° |
| C36 | N6 | C33 | C34 | 32.3° | 39.2° |
| C36 | N6 | C33 | H25 | 86.7° | 157.6° |
| C36 | N6 | C33 | H26 | 151.1° | 79.3° |
| N6 | C36 | C35 | H29 | 137.7° | 120.2° |
| N6 | C36 | C35 | H30 | 100.5° | 117.8° |
| C38 | C39 | C40 | H34 | 179.1° | 180.0° |
| N6 | C30 | C31 | C32 | 178.8° | 180.0° |
| C30 | N6 | C33 | C34 | 173.6° | 159.7° |
| N6 | C30 | C29 | H22 | 0.9° | 0.1° |
| N6 | C30 | C31 | H23 | 1.2° | 0.0° |
| C30 | N6 | C33 | H25 | 54.6° | 81.8° |
| C30 | N6 | C33 | H26 | 67.6° | 41.2° |
| C30 | N6 | C36 | H31 | 33.5° | 26.5° |
| C30 | C31 | C32 | H23 | 180.0° | 180.0° |
| C31 | C30 | N6 | C33 | 25.1° | 29.1° |
| C31 | C30 | C29 | H22 | 179.9° | 180.0° |
| C30 | C31 | C32 | H24 | 177.8° | 180.0° |
| C35 | C34 | C33 | N6 | 42.5° | 37.4° |
| C35 | C34 | C33 | H27 | 118.7° | 118.4° |
| C35 | C34 | C33 | H28 | 118.7° | 118.5° |
| C35 | C34 | C33 | H25 | 76.4° | 155.8° |
| C35 | C34 | C33 | H26 | 161.4° | 81.2° |
| C35 | C34 | H27 | H28 | 123.8° | 123.4° |
| C34 | C35 | H29 | H30 | 122.7° | 122.1° |
| C34 | C35 | C36 | H31 | 135.3° | 118.1° |
| N6 | C33 | C34 | H25 | 118.9° | 118.4° |
| N6 | C33 | C34 | H26 | 118.9° | 118.6° |
| N6 | C33 | H25 | H26 | 123.1° | 123.2° |
| N6 | C33 | C34 | H27 | 76.2° | 155.7° |
| N6 | C33 | C34 | H28 | 161.1° | 81.1° |
| C33 | N6 | C36 | H31 | 107.8° | 94.0° |
| C34 | C33 | H25 | H26 | 123.1° | 123.0° |
| C33 | C34 | H27 | H28 | 123.8° | 123.2° |
| C33 | C34 | C35 | H29 | 156.5° | 97.0° |
| C33 | C34 | C35 | H30 | 81.6° | 140.9° |
| H2 | C4 | C5 | H3 | 1.7° | 0.0° |
| H4 | C7 | C8 | H6 | 43.8° | 174.8° |
| H4 | C7 | N2 | H38 | 163.4° | 120.0° |
| H5 | C7 | C8 | H6 | 163.3° | 65.2° |
| H5 | C7 | N2 | H38 | 43.9° | 120.0° |
| H6 | C8 | C12 | H16 | 60.0° | 177.1° |
| H6 | C8 | C12 | H17 | 179.9° | 57.0° |
| H6 | C8 | C9 | H36 | 59.0° | 56.9° |
| H6 | C8 | C9 | H37 | 178.9° | 177.1° |
| H7 | C10 | C9 | H36 | 63.1° | 57.5° |
| H7 | C10 | C9 | H37 | 56.8° | 177.7° |
| H8 | C10 | C9 | H36 | 56.1° | 62.5° |
| H8 | C10 | C9 | H37 | 176.0° | 57.7° |
| H9 | C15 | C16 | H18 | 2.1° | 0.3° |
| H11 | C24 | C23 | H21 | 0.6° | 0.2° |
| H13 | C28 | C29 | H22 | 1.5° | 0.3° |
| H14 | C11 | C12 | H16 | 61.5° | 57.6° |
| H14 | C11 | C12 | H17 | 58.4° | 62.5° |
| H15 | C11 | C12 | H16 | 57.9° | 177.7° |
| H15 | C11 | C12 | H17 | 177.8° | 57.6° |
| H21 | C23 | N5 | H39 | 0.3° | 0.1° |
| H23 | C31 | C32 | H24 | 2.2° | 0.0° |
| H25 | C33 | C34 | H27 | 164.9° | 85.8° |
| H25 | C33 | C34 | H28 | 42.2° | 37.4° |
| H26 | C33 | C34 | H27 | 42.7° | 37.2° |
| H26 | C33 | C34 | H28 | 80.0° | 160.3° |
| H27 | C34 | C35 | H29 | 37.9° | 21.4° |
| H27 | C34 | C35 | H30 | 159.7° | 100.7° |
| H28 | C34 | C35 | H29 | 84.8° | 144.6° |
| H28 | C34 | C35 | H30 | 37.0° | 22.6° |
| H29 | C35 | C36 | H31 | 105.6° | 0.8° |
| H30 | C35 | C36 | H31 | 16.3° | 122.9° |
| H32 | C38 | C39 | H33 | 1.4° | 0.0° |
| H33 | C39 | C40 | H34 | 0.9° | 0.0° |
| H34 | C40 | C41 | H35 | 0.2° | 0.3° |
