MXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C16 | doub | 1.30Å | 1.31Å | |
| C16 | N3 | sing | 1.38Å | 1.31Å | |
| C16 | C15 | sing | 1.48Å | 1.48Å | |
| C17 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C | sing | 1.51Å | 1.53Å | |
| C11 | N5 | sing | 1.47Å | 1.47Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | N | sing | 1.35Å | 1.35Å | |
| N5 | S | sing | 1.66Å | 1.62Å | |
| N | C10 | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| O4 | S | doub | 1.42Å | 1.43Å | |
| S | O3 | doub | 1.42Å | 1.43Å | |
| S | C20 | sing | 1.76Å | 1.76Å | |
| C9 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C20 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C4 | doub | 1.22Å | 1.23Å | |
| C32 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.35Å | 1.37Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.36Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.48Å | 1.49Å | |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C5 | sing | 1.47Å | 1.48Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | C5 | sing | 1.53Å | 1.52Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C28 | C30 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.53Å | 1.52Å | |
| C29 | O2 | sing | 1.43Å | 1.42Å | |
| C31 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | F | sing | 1.35Å | 1.36Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.08Å | 1.08Å | |
| C32 | H23 | sing | 1.08Å | 1.08Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C7 | H28 | sing | 1.09Å | 1.10Å | |
| C7 | H29 | sing | 1.09Å | 1.10Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| C9 | H34 | sing | 1.09Å | 1.10Å | |
| N1 | H35 | sing | 0.97Å | 1.00Å | |
| N2 | H36 | sing | 0.97Å | 1.00Å | |
| N3 | H37 | sing | 0.97Å | 1.00Å | |
| N3 | H38 | sing | 0.97Å | 1.00Å | |
| N4 | H39 | sing | 0.97Å | 1.00Å | |
| N5 | H40 | sing | 0.97Å | 1.00Å | |
| O2 | H41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C16 | N3 | 120.3° | 120.0° |
| N4 | C16 | C15 | 119.9° | 119.9° |
| C16 | N4 | H39 | 112.0° | 120.0° |
| N3 | C16 | C15 | 119.9° | 120.1° |
| C16 | N3 | H37 | 120.0° | 120.0° |
| C16 | N3 | H38 | 120.0° | 120.0° |
| C16 | C15 | C17 | 120.5° | 120.1° |
| C16 | C15 | C14 | 120.0° | 120.2° |
| C15 | C17 | C18 | 120.2° | 119.8° |
| C17 | C15 | C14 | 119.4° | 119.8° |
| C15 | C17 | H10 | 119.9° | 120.1° |
| C17 | C18 | C19 | 120.0° | 120.2° |
| C18 | C17 | H10 | 119.9° | 120.1° |
| C17 | C18 | H11 | 120.0° | 119.9° |
| C15 | C14 | C13 | 120.8° | 119.9° |
| C15 | C14 | H4 | 119.6° | 120.1° |
| C18 | C19 | C13 | 120.8° | 120.2° |
| C19 | C18 | H11 | 120.0° | 119.9° |
| C18 | C19 | H12 | 119.6° | 119.9° |
| C14 | C13 | C19 | 118.7° | 120.2° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C13 | C14 | H4 | 119.6° | 120.0° |
| C19 | C13 | C12 | 120.9° | 119.8° |
| C13 | C19 | H12 | 119.6° | 119.9° |
| C13 | C12 | C11 | 114.9° | 109.5° |
| C13 | C12 | H2 | 108.1° | 109.4° |
| C13 | C12 | H3 | 108.1° | 109.5° |
| C12 | C11 | C | 109.1° | 109.5° |
| C12 | C11 | N5 | 111.0° | 109.5° |
| C12 | C11 | H1 | 108.3° | 109.5° |
| C11 | C12 | H2 | 108.1° | 109.5° |
| C11 | C12 | H3 | 108.1° | 109.5° |
| C | C11 | N5 | 110.5° | 109.4° |
| C11 | C | O | 119.7° | 120.0° |
| C11 | C | N | 118.5° | 119.9° |
| C | C11 | H1 | 108.5° | 109.5° |
| C11 | N5 | S | 119.6° | 120.0° |
| N5 | C11 | H1 | 109.3° | 109.5° |
| C11 | N5 | H40 | 106.9° | 120.0° |
| O | C | N | 121.7° | 120.1° |
| C | N | C10 | 129.0° | 120.6° |
| C | N | C1 | 118.2° | 120.7° |
| N5 | S | O4 | 105.8° | 106.4° |
| N5 | S | O3 | 107.4° | 106.4° |
| N5 | S | C20 | 106.6° | 107.2° |
| S | N5 | H40 | 106.9° | 120.0° |
| C10 | N | C1 | 112.6° | 118.8° |
| N | C10 | C9 | 111.5° | 108.7° |
| N | C10 | H8 | 108.9° | 109.6° |
| N | C10 | H9 | 109.0° | 109.6° |
| N | C1 | C2 | 111.0° | 108.8° |
| N | C1 | H6 | 109.1° | 109.6° |
| N | C1 | H7 | 109.1° | 109.6° |
| C10 | C9 | C3 | 110.9° | 109.4° |
| C9 | C10 | H8 | 109.0° | 109.6° |
| C9 | C10 | H9 | 109.0° | 109.5° |
| C10 | C9 | H33 | 109.1° | 109.5° |
| C10 | C9 | H34 | 109.1° | 109.5° |
| C1 | C2 | C3 | 110.8° | 109.3° |
| C2 | C1 | H6 | 109.1° | 109.5° |
| C2 | C1 | H7 | 109.1° | 109.6° |
| C1 | C2 | H13 | 109.1° | 109.5° |
| C1 | C2 | H14 | 109.1° | 109.5° |
| O4 | S | O3 | 119.5° | 123.2° |
| O4 | S | C20 | 108.6° | 106.4° |
| O3 | S | C20 | 108.1° | 106.4° |
| S | C20 | C32 | 118.8° | 119.9° |
| S | C20 | C21 | 119.9° | 119.9° |
| C9 | C3 | C2 | 110.4° | 109.5° |
| C9 | C3 | N1 | 112.3° | 109.5° |
| C9 | C3 | H21 | 108.3° | 109.5° |
| C3 | C9 | H33 | 109.1° | 109.5° |
| C3 | C9 | H34 | 109.1° | 109.5° |
| C2 | C3 | N1 | 108.1° | 109.5° |
| C3 | C2 | H13 | 109.1° | 109.5° |
| C3 | C2 | H14 | 109.1° | 109.5° |
| C2 | C3 | H21 | 108.5° | 109.4° |
| C3 | N1 | C4 | 123.5° | 120.0° |
| N1 | C3 | H21 | 109.1° | 109.4° |
| C3 | N1 | H35 | 118.3° | 119.9° |
| C32 | C20 | C21 | 121.3° | 120.1° |
| C20 | C32 | C24 | 119.9° | 119.9° |
| C20 | C32 | H23 | 120.1° | 120.1° |
| C20 | C21 | C22 | 118.8° | 120.3° |
| C20 | C21 | H15 | 120.6° | 119.9° |
| O1 | C4 | N1 | 123.0° | 120.0° |
| O1 | C4 | N2 | 123.9° | 120.0° |
| C32 | C24 | C25 | 119.9° | 120.2° |
| C32 | C24 | C23 | 118.5° | 119.8° |
| C24 | C32 | H23 | 120.1° | 120.0° |
| C21 | C22 | C23 | 120.6° | 120.1° |
| C21 | C22 | H5 | 119.7° | 120.0° |
| C22 | C21 | H15 | 120.6° | 119.8° |
| N1 | C4 | N2 | 113.0° | 120.0° |
| C4 | N1 | H35 | 118.2° | 120.0° |
| C27 | C26 | C25 | 121.3° | 119.9° |
| C26 | C27 | C28 | 121.3° | 120.1° |
| C27 | C26 | H17 | 119.3° | 120.0° |
| C26 | C27 | H18 | 119.4° | 120.0° |
| C26 | C25 | C24 | 121.2° | 120.1° |
| C26 | C25 | C31 | 117.9° | 119.8° |
| C25 | C26 | H17 | 119.4° | 120.0° |
| C4 | N2 | C5 | 126.4° | 120.0° |
| C4 | N2 | H36 | 116.8° | 120.0° |
| C27 | C28 | C29 | 121.0° | 119.9° |
| C27 | C28 | C30 | 116.6° | 120.2° |
| C28 | C27 | H18 | 119.3° | 119.9° |
| C25 | C24 | C23 | 121.5° | 120.1° |
| C24 | C25 | C31 | 120.9° | 120.2° |
| C24 | C23 | C22 | 120.9° | 119.9° |
| C24 | C23 | H16 | 119.5° | 120.1° |
| C23 | C22 | H5 | 119.7° | 119.9° |
| C22 | C23 | H16 | 119.5° | 120.0° |
| C25 | C31 | C30 | 119.6° | 119.9° |
| C25 | C31 | H22 | 120.2° | 120.1° |
| N2 | C5 | C6 | 111.6° | 109.5° |
| N2 | C5 | C7 | 109.0° | 109.5° |
| N2 | C5 | C8 | 106.8° | 109.4° |
| C5 | N2 | H36 | 116.8° | 120.0° |
| C6 | C5 | C7 | 109.6° | 109.5° |
| C6 | C5 | C8 | 109.7° | 109.5° |
| C5 | C6 | H24 | 109.5° | 109.4° |
| C5 | C6 | H25 | 109.5° | 109.5° |
| C5 | C6 | H26 | 109.5° | 109.5° |
| C7 | C5 | C8 | 110.1° | 109.5° |
| C5 | C7 | H27 | 109.5° | 109.5° |
| C5 | C7 | H28 | 109.4° | 109.5° |
| C5 | C7 | H29 | 109.5° | 109.5° |
| C29 | C28 | C30 | 122.3° | 119.9° |
| C28 | C29 | O2 | 112.9° | 109.4° |
| C28 | C29 | H19 | 108.6° | 109.5° |
| C28 | C29 | H20 | 108.6° | 109.4° |
| C28 | C30 | C31 | 123.3° | 120.0° |
| C28 | C30 | F | 117.9° | 120.0° |
| C5 | C8 | H30 | 109.5° | 109.5° |
| C5 | C8 | H31 | 109.5° | 109.5° |
| C5 | C8 | H32 | 109.4° | 109.4° |
| O2 | C29 | H19 | 108.6° | 109.5° |
| O2 | C29 | H20 | 108.6° | 109.5° |
| C29 | O2 | H41 | 109.5° | 114.0° |
| C31 | C30 | F | 118.7° | 120.0° |
| C30 | C31 | H22 | 120.2° | 120.0° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.7° |
| H8 | C10 | H9 | 109.5° | 109.7° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.5° | 109.4° |
| H24 | C6 | H25 | 109.5° | 109.5° |
| H24 | C6 | H26 | 109.5° | 109.5° |
| H25 | C6 | H26 | 109.4° | 109.5° |
| H27 | C7 | H28 | 109.5° | 109.5° |
| H27 | C7 | H29 | 109.5° | 109.5° |
| H28 | C7 | H29 | 109.5° | 109.5° |
| H30 | C8 | H31 | 109.5° | 109.5° |
| H30 | C8 | H32 | 109.5° | 109.4° |
| H31 | C8 | H32 | 109.4° | 109.5° |
| H33 | C9 | H34 | 109.5° | 109.5° |
| H37 | N3 | H38 | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C16 | N3 | C15 | 179.5° | 180.0° |
| N4 | C16 | C15 | C17 | 5.2° | 180.0° |
| N4 | C16 | C15 | C14 | 171.2° | 0.0° |
| N4 | C16 | N3 | H37 | 179.5° | 180.0° |
| N4 | C16 | N3 | H38 | 0.5° | 0.0° |
| N3 | C16 | C15 | C17 | 175.2° | 0.0° |
| N3 | C16 | C15 | C14 | 8.4° | 180.0° |
| C16 | N3 | H37 | H38 | 180.0° | 180.0° |
| N3 | C16 | N4 | H39 | 179.6° | 180.0° |
| C16 | C15 | C17 | C14 | 176.4° | 180.0° |
| C16 | C15 | C17 | C18 | 174.5° | 180.0° |
| C16 | C15 | C14 | C13 | 174.6° | 180.0° |
| C16 | C15 | C14 | H4 | 5.4° | 0.2° |
| C16 | C15 | C17 | H10 | 5.4° | 0.1° |
| C15 | C16 | N3 | H37 | 0.0° | 0.0° |
| C15 | C16 | N3 | H38 | 180.0° | 180.0° |
| C15 | C16 | N4 | H39 | 0.0° | 0.0° |
| C15 | C17 | C18 | H10 | 180.0° | 179.9° |
| C15 | C17 | C18 | C19 | 0.5° | 0.3° |
| C17 | C15 | C14 | C13 | 1.9° | 0.0° |
| C17 | C15 | C14 | H4 | 178.2° | 179.8° |
| C15 | C17 | C18 | H11 | 179.4° | 180.0° |
| C18 | C17 | C15 | C14 | 1.9° | 0.0° |
| C17 | C18 | C19 | H11 | 180.0° | 179.7° |
| C17 | C18 | C19 | C13 | 0.8° | 0.6° |
| C17 | C18 | C19 | H12 | 179.2° | 179.9° |
| C15 | C14 | C13 | H4 | 180.0° | 179.8° |
| C15 | C14 | C13 | C19 | 0.5° | 0.2° |
| C15 | C14 | C13 | C12 | 177.0° | 179.8° |
| C14 | C15 | C17 | H10 | 178.1° | 179.9° |
| C18 | C19 | C13 | C14 | 0.8° | 0.6° |
| C18 | C19 | C13 | H12 | 180.0° | 179.5° |
| C18 | C19 | C13 | C12 | 178.4° | 179.5° |
| C19 | C18 | C17 | H10 | 179.5° | 179.8° |
| C14 | C13 | C19 | C12 | 177.5° | 180.0° |
| C14 | C13 | C12 | C11 | 92.6° | 90.0° |
| C14 | C13 | C12 | H2 | 28.2° | 30.0° |
| C14 | C13 | C12 | H3 | 146.6° | 150.0° |
| C14 | C13 | C19 | H12 | 179.2° | 180.0° |
| C19 | C13 | C12 | C11 | 89.9° | 90.0° |
| C19 | C13 | C12 | H2 | 149.3° | 150.0° |
| C19 | C13 | C12 | H3 | 30.9° | 30.0° |
| C19 | C13 | C14 | H4 | 179.5° | 180.0° |
| C13 | C19 | C18 | H11 | 179.2° | 179.7° |
| C13 | C12 | C11 | H2 | 120.8° | 119.9° |
| C13 | C12 | C11 | H3 | 120.8° | 120.1° |
| C13 | C12 | C11 | C | 39.2° | 178.7° |
| C13 | C12 | C11 | N5 | 82.8° | 58.7° |
| C13 | C12 | C11 | H1 | 157.1° | 61.3° |
| C13 | C12 | H2 | H3 | 117.5° | 120.0° |
| C12 | C13 | C14 | H4 | 2.9° | 0.0° |
| C12 | C13 | C19 | H12 | 1.6° | 0.0° |
| C12 | C11 | C | N5 | 122.3° | 120.0° |
| C12 | C11 | C | H1 | 117.8° | 120.0° |
| C12 | C11 | N5 | H1 | 119.5° | 120.0° |
| C12 | C11 | C | O | 97.9° | 94.8° |
| C12 | C11 | C | N | 85.4° | 85.2° |
| C12 | C11 | N5 | S | 137.6° | 95.0° |
| C11 | C12 | H2 | H3 | 117.5° | 120.0° |
| C12 | C11 | N5 | H40 | 100.9° | 85.0° |
| C | C11 | N5 | H1 | 119.4° | 120.0° |
| C11 | C | O | N | 176.5° | 180.0° |
| C | C11 | N5 | S | 101.2° | 145.0° |
| C11 | C | N | C10 | 10.4° | 174.9° |
| C11 | C | N | C1 | 175.5° | 5.5° |
| C | C11 | C12 | H2 | 160.0° | 58.7° |
| C | C11 | C12 | H3 | 81.6° | 61.3° |
| C | C11 | N5 | H40 | 20.3° | 35.0° |
| N5 | C11 | C | O | 24.4° | 25.2° |
| N5 | C11 | C | N | 152.3° | 154.8° |
| C11 | N5 | S | H40 | 121.4° | 179.9° |
| C11 | N5 | S | O4 | 57.9° | 178.6° |
| C11 | N5 | S | O3 | 173.4° | 48.5° |
| C11 | N5 | S | C20 | 57.7° | 65.0° |
| N5 | C11 | C12 | H2 | 37.9° | 61.2° |
| N5 | C11 | C12 | H3 | 156.4° | 178.7° |
| O | C | N | C10 | 166.2° | 5.1° |
| O | C | N | C1 | 7.9° | 174.5° |
| O | C | C11 | H1 | 144.2° | 145.2° |
| C | N | C10 | C1 | 174.4° | 179.7° |
| C | N | C10 | C9 | 119.0° | 126.1° |
| C | N | C1 | C2 | 116.9° | 126.1° |
| N | C | C11 | H1 | 32.4° | 34.8° |
| C | N | C1 | H6 | 122.9° | 114.1° |
| C | N | C1 | H7 | 3.3° | 6.3° |
| C | N | C10 | H8 | 1.3° | 6.3° |
| C | N | C10 | H9 | 120.7° | 114.2° |
| N5 | S | O4 | O3 | 121.2° | 123.0° |
| N5 | S | O4 | C20 | 114.2° | 114.1° |
| N5 | S | O3 | C20 | 114.7° | 114.0° |
| N5 | S | C20 | C32 | 67.5° | 90.0° |
| N5 | S | C20 | C21 | 110.6° | 89.2° |
| S | N5 | C11 | H1 | 18.2° | 25.0° |
| N | C10 | C9 | H8 | 120.3° | 119.8° |
| N | C10 | C9 | H9 | 120.3° | 119.7° |
| C10 | N | C1 | C2 | 58.1° | 53.6° |
| N | C10 | C9 | C3 | 52.6° | 54.6° |
| C10 | N | C1 | H6 | 62.1° | 66.2° |
| C10 | N | C1 | H7 | 178.4° | 173.4° |
| N | C10 | H8 | H9 | 119.1° | 120.4° |
| N | C10 | C9 | H33 | 67.6° | 65.4° |
| N | C10 | C9 | H34 | 172.8° | 174.6° |
| C1 | N | C10 | C9 | 55.4° | 53.5° |
| N | C1 | C2 | H6 | 120.2° | 119.8° |
| N | C1 | C2 | H7 | 120.2° | 119.8° |
| N | C1 | C2 | C3 | 58.1° | 54.6° |
| N | C1 | H6 | H7 | 119.4° | 120.4° |
| C1 | N | C10 | H8 | 175.7° | 173.3° |
| C1 | N | C10 | H9 | 64.9° | 66.2° |
| N | C1 | C2 | H13 | 178.3° | 174.6° |
| N | C1 | C2 | H14 | 62.2° | 65.4° |
| C10 | C9 | C3 | H33 | 120.2° | 120.0° |
| C10 | C9 | C3 | H34 | 120.2° | 120.0° |
| C10 | C9 | C3 | C2 | 52.9° | 61.4° |
| C10 | C9 | C3 | N1 | 173.7° | 178.6° |
| C9 | C10 | H8 | H9 | 119.1° | 120.3° |
| C10 | C9 | C3 | H21 | 65.8° | 58.6° |
| C10 | C9 | H33 | H34 | 119.4° | 120.0° |
| C1 | C2 | C3 | C9 | 55.8° | 61.3° |
| C1 | C2 | C3 | H13 | 120.2° | 120.0° |
| C1 | C2 | C3 | H14 | 120.2° | 120.0° |
| C1 | C2 | C3 | N1 | 179.0° | 178.6° |
| C2 | C1 | H6 | H7 | 119.3° | 120.3° |
| C1 | C2 | H13 | H14 | 119.4° | 120.1° |
| C1 | C2 | C3 | H21 | 62.8° | 58.7° |
| O4 | S | O3 | C20 | 124.9° | 123.0° |
| O4 | S | C20 | C32 | 178.9° | 23.5° |
| O4 | S | C20 | C21 | 3.1° | 157.2° |
| O4 | S | N5 | H40 | 179.3° | 1.5° |
| O3 | S | C20 | C32 | 47.8° | 156.5° |
| O3 | S | C20 | C21 | 134.2° | 24.3° |
| O3 | S | N5 | H40 | 51.9° | 131.5° |
| S | C20 | C32 | C21 | 178.0° | 179.2° |
| S | C20 | C32 | C24 | 177.8° | 180.0° |
| S | C20 | C21 | C22 | 176.6° | 179.7° |
| S | C20 | C21 | H15 | 3.4° | 0.2° |
| S | C20 | C32 | H23 | 2.2° | 0.8° |
| C20 | S | N5 | H40 | 63.8° | 115.0° |
| C9 | C3 | C2 | N1 | 123.2° | 120.1° |
| C9 | C3 | C2 | H21 | 118.5° | 120.1° |
| C9 | C3 | N1 | H21 | 120.1° | 120.0° |
| C9 | C3 | N1 | C4 | 142.4° | 84.9° |
| C3 | C9 | C10 | H8 | 172.9° | 174.4° |
| C3 | C9 | C10 | H9 | 67.7° | 65.1° |
| C9 | C3 | C2 | H13 | 176.0° | 178.7° |
| C9 | C3 | C2 | H14 | 64.4° | 58.6° |
| C3 | C9 | H33 | H34 | 119.3° | 120.0° |
| C9 | C3 | N1 | H35 | 37.6° | 95.0° |
| C2 | C3 | N1 | H21 | 117.9° | 119.9° |
| C2 | C3 | N1 | C4 | 95.5° | 155.0° |
| C3 | C2 | C1 | H6 | 62.2° | 65.2° |
| C3 | C2 | C1 | H7 | 178.3° | 174.4° |
| C3 | C2 | H13 | H14 | 119.4° | 120.1° |
| C2 | C3 | C9 | H33 | 67.3° | 58.6° |
| C2 | C3 | C9 | H34 | 173.1° | 178.7° |
| C2 | C3 | N1 | H35 | 84.4° | 25.1° |
| C3 | N1 | C4 | O1 | 6.0° | 0.0° |
| C3 | N1 | C4 | H35 | 180.0° | 179.9° |
| C3 | N1 | C4 | N2 | 176.7° | 180.0° |
| N1 | C3 | C2 | H13 | 60.8° | 58.6° |
| N1 | C3 | C2 | H14 | 58.8° | 61.4° |
| N1 | C3 | C9 | H33 | 53.4° | 61.4° |
| N1 | C3 | C9 | H34 | 66.1° | 58.6° |
| C20 | C32 | C24 | H23 | 180.0° | 179.2° |
| C32 | C20 | C21 | C22 | 1.4° | 0.5° |
| C20 | C32 | C24 | C25 | 175.4° | 179.5° |
| C20 | C32 | C24 | C23 | 1.4° | 0.6° |
| C32 | C20 | C21 | H15 | 178.6° | 179.5° |
| C21 | C20 | C32 | C24 | 0.2° | 0.8° |
| C20 | C21 | C22 | H15 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.9° | 0.0° |
| C20 | C21 | C22 | H5 | 179.1° | 179.7° |
| C21 | C20 | C32 | H23 | 179.8° | 180.0° |
| O1 | C4 | N1 | N2 | 177.2° | 180.0° |
| O1 | C4 | N2 | C5 | 3.3° | 0.0° |
| O1 | C4 | N1 | H35 | 174.0° | 179.9° |
| O1 | C4 | N2 | H36 | 176.7° | 179.9° |
| C32 | C24 | C25 | C26 | 46.8° | 0.3° |
| C32 | C24 | C25 | C23 | 176.7° | 179.9° |
| C32 | C24 | C23 | C22 | 1.9° | 0.0° |
| C32 | C24 | C25 | C31 | 130.4° | 179.9° |
| C32 | C24 | C23 | H16 | 178.1° | 180.0° |
| C21 | C22 | C23 | C24 | 0.7° | 0.2° |
| C21 | C22 | C23 | H5 | 180.0° | 179.7° |
| C21 | C22 | C23 | H16 | 179.3° | 179.7° |
| N1 | C4 | N2 | C5 | 179.5° | 180.0° |
| C4 | N1 | C3 | H21 | 22.3° | 35.1° |
| N1 | C4 | N2 | H36 | 0.5° | 0.0° |
| C27 | C26 | C25 | H17 | 180.0° | 180.0° |
| C26 | C27 | C28 | H18 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 177.1° | 180.0° |
| C27 | C26 | C25 | C31 | 0.2° | 0.2° |
| C26 | C27 | C28 | C29 | 176.4° | 180.0° |
| C26 | C27 | C28 | C30 | 0.9° | 0.1° |
| C25 | C26 | C27 | C28 | 0.5° | 0.1° |
| C26 | C25 | C24 | C31 | 177.2° | 179.8° |
| C26 | C25 | C24 | C23 | 136.4° | 179.8° |
| C26 | C25 | C31 | C30 | 0.2° | 0.4° |
| C25 | C26 | C27 | H18 | 179.5° | 180.0° |
| C26 | C25 | C31 | H22 | 179.8° | 179.8° |
| C4 | N2 | C5 | H36 | 180.0° | 179.9° |
| C4 | N2 | C5 | C6 | 54.4° | 60.0° |
| C4 | N2 | C5 | C7 | 66.8° | 180.0° |
| C4 | N2 | C5 | C8 | 174.2° | 60.0° |
| N2 | C4 | N1 | H35 | 3.2° | 0.0° |
| C27 | C28 | C29 | C30 | 177.1° | 179.9° |
| C27 | C28 | C29 | O2 | 103.7° | 0.1° |
| C27 | C28 | C30 | C31 | 1.0° | 0.2° |
| C27 | C28 | C30 | F | 178.0° | 180.0° |
| C28 | C27 | C26 | H17 | 179.5° | 180.0° |
| C27 | C28 | C29 | H19 | 135.8° | 120.0° |
| C27 | C28 | C29 | H20 | 16.9° | 120.0° |
| C25 | C24 | C23 | C22 | 174.9° | 180.0° |
| C24 | C25 | C31 | C30 | 177.1° | 179.8° |
| C25 | C24 | C23 | H16 | 5.1° | 0.1° |
| C24 | C25 | C26 | H17 | 2.9° | 0.0° |
| C24 | C25 | C31 | H22 | 3.0° | 0.0° |
| C25 | C24 | C32 | H23 | 4.6° | 0.3° |
| C24 | C23 | C22 | H16 | 180.0° | 180.0° |
| C23 | C24 | C25 | C31 | 46.4° | 0.0° |
| C24 | C23 | C22 | H5 | 179.3° | 179.9° |
| C23 | C24 | C32 | H23 | 178.6° | 179.8° |
| C23 | C22 | C21 | H15 | 179.1° | 180.0° |
| C25 | C31 | C30 | C28 | 0.7° | 0.4° |
| C25 | C31 | C30 | H22 | 180.0° | 179.7° |
| C25 | C31 | C30 | F | 178.3° | 179.7° |
| C31 | C25 | C26 | H17 | 179.9° | 179.8° |
| N2 | C5 | C6 | C7 | 120.9° | 120.0° |
| N2 | C5 | C6 | C8 | 118.2° | 119.9° |
| N2 | C5 | C7 | C8 | 116.9° | 119.9° |
| N2 | C5 | C6 | H24 | 180.0° | 180.0° |
| N2 | C5 | C6 | H25 | 60.0° | 60.0° |
| N2 | C5 | C6 | H26 | 60.0° | 60.0° |
| N2 | C5 | C7 | H27 | 180.0° | 60.0° |
| N2 | C5 | C7 | H28 | 60.0° | 60.0° |
| N2 | C5 | C7 | H29 | 60.0° | 180.0° |
| N2 | C5 | C8 | H30 | 180.0° | 60.0° |
| N2 | C5 | C8 | H31 | 60.0° | 60.0° |
| N2 | C5 | C8 | H32 | 60.0° | 180.0° |
| C6 | C5 | C7 | C8 | 120.7° | 120.0° |
| C5 | C6 | H24 | H25 | 120.0° | 120.0° |
| C5 | C6 | H24 | H26 | 120.0° | 120.0° |
| C5 | C6 | H25 | H26 | 120.0° | 120.0° |
| C6 | C5 | C7 | H27 | 57.6° | 180.0° |
| C6 | C5 | C7 | H28 | 177.6° | 60.0° |
| C6 | C5 | C7 | H29 | 62.4° | 60.0° |
| C6 | C5 | C8 | H30 | 58.9° | 60.0° |
| C6 | C5 | C8 | H31 | 61.1° | 180.0° |
| C6 | C5 | C8 | H32 | 178.9° | 60.0° |
| C6 | C5 | N2 | H36 | 125.6° | 120.0° |
| C7 | C5 | C6 | H24 | 59.1° | 60.0° |
| C7 | C5 | C6 | H25 | 60.9° | 60.0° |
| C7 | C5 | C6 | H26 | 179.1° | 180.0° |
| C5 | C7 | H27 | H28 | 120.0° | 120.0° |
| C5 | C7 | H27 | H29 | 120.0° | 120.0° |
| C5 | C7 | H28 | H29 | 120.0° | 120.0° |
| C7 | C5 | C8 | H30 | 61.7° | 180.0° |
| C7 | C5 | C8 | H31 | 178.3° | 60.0° |
| C7 | C5 | C8 | H32 | 58.3° | 60.0° |
| C7 | C5 | N2 | H36 | 113.2° | 0.1° |
| C28 | C29 | O2 | H19 | 120.5° | 120.1° |
| C28 | C29 | O2 | H20 | 120.5° | 120.0° |
| C29 | C28 | C30 | C31 | 176.2° | 179.7° |
| C29 | C28 | C30 | F | 4.8° | 0.1° |
| C29 | C28 | C27 | H18 | 3.6° | 0.1° |
| C28 | C29 | H19 | H20 | 118.4° | 120.0° |
| C28 | C29 | O2 | H41 | 180.0° | 180.0° |
| C30 | C28 | C29 | O2 | 79.3° | 180.0° |
| C28 | C30 | C31 | F | 178.9° | 179.9° |
| C30 | C28 | C27 | H18 | 179.1° | 180.0° |
| C30 | C28 | C29 | H19 | 41.3° | 59.9° |
| C30 | C28 | C29 | H20 | 160.2° | 60.1° |
| C28 | C30 | C31 | H22 | 179.3° | 179.8° |
| C8 | C5 | C6 | H24 | 61.8° | 60.0° |
| C8 | C5 | C6 | H25 | 178.2° | 180.0° |
| C8 | C5 | C6 | H26 | 58.2° | 60.0° |
| C8 | C5 | C7 | H27 | 63.1° | 60.0° |
| C8 | C5 | C7 | H28 | 56.9° | 180.0° |
| C8 | C5 | C7 | H29 | 176.9° | 60.1° |
| C5 | C8 | H30 | H31 | 120.0° | 120.0° |
| C5 | C8 | H30 | H32 | 120.0° | 119.9° |
| C5 | C8 | H31 | H32 | 120.0° | 120.0° |
| C8 | C5 | N2 | H36 | 5.8° | 120.0° |
| O2 | C29 | H19 | H20 | 118.5° | 120.0° |
| F | C30 | C31 | H22 | 1.8° | 0.0° |
| H1 | C11 | C12 | H2 | 82.1° | 178.8° |
| H1 | C11 | C12 | H3 | 36.3° | 58.7° |
| H1 | C11 | N5 | H40 | 139.6° | 155.0° |
| H5 | C22 | C21 | H15 | 0.9° | 0.3° |
| H5 | C22 | C23 | H16 | 0.7° | 0.0° |
| H6 | C1 | C2 | H13 | 58.0° | 54.8° |
| H6 | C1 | C2 | H14 | 177.6° | 174.9° |
| H7 | C1 | C2 | H13 | 61.5° | 65.6° |
| H7 | C1 | C2 | H14 | 58.1° | 54.5° |
| H8 | C10 | C9 | H33 | 52.6° | 54.4° |
| H8 | C10 | C9 | H34 | 66.9° | 65.6° |
| H9 | C10 | C9 | H33 | 172.1° | 174.9° |
| H9 | C10 | C9 | H34 | 52.5° | 54.9° |
| H10 | C17 | C18 | H11 | 0.5° | 0.1° |
| H11 | C18 | C19 | H12 | 0.8° | 0.2° |
| H13 | C2 | C3 | H21 | 57.5° | 61.3° |
| H14 | C2 | C3 | H21 | 177.1° | 178.7° |
| H17 | C26 | C27 | H18 | 0.5° | 0.0° |
| H19 | C29 | O2 | H41 | 59.5° | 59.9° |
| H20 | C29 | O2 | H41 | 59.5° | 60.0° |
| H21 | C3 | C9 | H33 | 174.0° | 178.6° |
| H21 | C3 | C9 | H34 | 54.5° | 61.3° |
| H21 | C3 | N1 | H35 | 157.7° | 145.0° |
| H24 | C6 | H25 | H26 | 120.0° | 120.0° |
| H27 | C7 | H28 | H29 | 120.0° | 120.0° |
| H30 | C8 | H31 | H32 | 120.0° | 120.0° |
