HI0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C4 | sing | 1.53Å | 1.52Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.47Å | 1.48Å | |
| O1 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | N5 | sing | 1.66Å | 1.64Å | |
| S1 | C26 | sing | 1.76Å | 1.65Å | |
| CL1 | C15 | sing | 1.74Å | 1.79Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| N2 | C18 | sing | 1.39Å | 1.36Å | |
| S2 | C37 | sing | 1.81Å | 1.77Å | |
| S2 | C38 | sing | 1.76Å | 1.71Å | |
| N3 | C23 | doub | 1.34Å | 1.36Å | Aromatic |
| N3 | C24 | sing | 1.31Å | 1.35Å | Aromatic |
| O3 | N6 | doub | 1.22Å | 1.22Å | |
| N4 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C25 | sing | 1.33Å | 1.46Å | Aromatic |
| O4 | N6 | sing | 1.22Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| N5 | C25 | sing | 1.38Å | 1.45Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N6 | C28 | sing | 1.48Å | 1.37Å | |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| N7 | C29 | sing | 1.40Å | 1.36Å | |
| N7 | C32 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| N8 | C34 | sing | 1.47Å | 1.48Å | |
| N8 | C35 | sing | 1.47Å | 1.47Å | |
| N8 | C36 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.42Å | 1.40Å | Aromatic |
| C22 | C25 | doub | 1.42Å | 1.45Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | C37 | sing | 1.53Å | 1.54Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C38 | C39 | doub | 1.39Å | 1.40Å | Aromatic |
| C38 | C43 | sing | 1.39Å | 1.40Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C35 | H35B | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C36 | H36B | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C4 | 107.9° | 109.4° |
| C1 | N1 | C2 | 109.2° | 110.9° |
| C1 | N1 | C5 | 112.1° | 111.0° |
| N1 | C1 | H1 | 110.0° | 109.5° |
| N1 | C1 | H1A | 110.0° | 109.5° |
| C1 | C4 | N2 | 110.3° | 109.4° |
| C4 | C1 | H1 | 110.0° | 109.4° |
| C4 | C1 | H1A | 110.0° | 109.6° |
| C1 | C4 | H4 | 109.2° | 109.5° |
| C1 | C4 | H4A | 109.2° | 109.5° |
| C2 | N1 | C5 | 109.2° | 111.0° |
| N1 | C2 | C3 | 109.7° | 109.4° |
| N1 | C2 | H2 | 109.4° | 109.5° |
| N1 | C2 | H2A | 109.4° | 109.5° |
| N1 | C5 | C6 | 112.1° | 109.5° |
| N1 | C5 | H5 | 108.6° | 109.4° |
| N1 | C5 | H5A | 108.6° | 109.5° |
| O1 | S1 | O2 | 118.0° | 123.2° |
| O1 | S1 | N5 | 108.2° | 106.4° |
| O1 | S1 | C26 | 109.5° | 106.4° |
| O2 | S1 | N5 | 107.9° | 106.4° |
| O2 | S1 | C26 | 104.8° | 106.4° |
| N5 | S1 | C26 | 108.1° | 107.2° |
| S1 | N5 | C25 | 123.6° | 120.0° |
| S1 | N5 | HN5 | 105.0° | 120.0° |
| S1 | C26 | C27 | 119.2° | 119.9° |
| S1 | C26 | C31 | 122.4° | 119.9° |
| CL1 | C15 | C14 | 120.9° | 119.9° |
| CL1 | C15 | C16 | 119.1° | 119.9° |
| C2 | C3 | N2 | 111.4° | 109.4° |
| C3 | C2 | H2 | 109.4° | 109.5° |
| C3 | C2 | H2A | 109.4° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.5° |
| C2 | C3 | H3A | 108.8° | 109.5° |
| C3 | N2 | C4 | 120.5° | 110.9° |
| C3 | N2 | C18 | 118.3° | 111.0° |
| N2 | C3 | H3 | 108.8° | 109.5° |
| N2 | C3 | H3A | 108.8° | 109.5° |
| C4 | N2 | C18 | 117.5° | 111.1° |
| N2 | C4 | H4 | 109.2° | 109.5° |
| N2 | C4 | H4A | 109.2° | 109.5° |
| N2 | C18 | C19 | 120.1° | 119.6° |
| N2 | C18 | C20 | 120.1° | 119.7° |
| C37 | S2 | C38 | 111.7° | 103.0° |
| S2 | C37 | C32 | 112.4° | 109.5° |
| S2 | C37 | H37 | 108.5° | 109.5° |
| S2 | C37 | H37A | 108.5° | 109.5° |
| S2 | C38 | C39 | 120.1° | 120.1° |
| S2 | C38 | C43 | 120.1° | 120.1° |
| C23 | N3 | C24 | 122.5° | 120.5° |
| N3 | C23 | C19 | 120.1° | 121.9° |
| N3 | C23 | C22 | 120.5° | 118.7° |
| N3 | C24 | N4 | 122.1° | 122.9° |
| N3 | C24 | H24 | 118.9° | 118.5° |
| O3 | N6 | O4 | 114.9° | 120.0° |
| O3 | N6 | C28 | 120.9° | 120.0° |
| C24 | N4 | C25 | 119.0° | 121.6° |
| N4 | C24 | H24 | 119.0° | 118.5° |
| N4 | C25 | N5 | 122.1° | 120.9° |
| N4 | C25 | C22 | 117.9° | 118.2° |
| O4 | N6 | C28 | 124.2° | 120.0° |
| C5 | C6 | C7 | 118.2° | 120.0° |
| C5 | C6 | C11 | 121.5° | 120.1° |
| C6 | C5 | H5 | 108.6° | 109.5° |
| C6 | C5 | H5A | 108.6° | 109.5° |
| N5 | C25 | C22 | 120.0° | 120.9° |
| C25 | N5 | HN5 | 105.0° | 120.0° |
| C7 | C6 | C11 | 120.3° | 119.9° |
| C6 | C7 | C8 | 120.2° | 120.1° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C6 | C11 | C10 | 118.8° | 119.8° |
| C6 | C11 | C12 | 122.1° | 120.1° |
| N6 | C28 | C27 | 117.5° | 120.1° |
| N6 | C28 | C29 | 123.2° | 120.1° |
| C7 | C8 | C9 | 119.8° | 120.3° |
| C8 | C7 | H7 | 119.9° | 119.9° |
| C7 | C8 | H8 | 120.1° | 119.9° |
| C29 | N7 | C32 | 125.7° | 120.0° |
| N7 | C29 | C28 | 119.9° | 120.0° |
| N7 | C29 | C30 | 121.3° | 120.1° |
| C29 | N7 | HN7 | 104.3° | 120.0° |
| N7 | C32 | C33 | 108.4° | 109.5° |
| N7 | C32 | C37 | 112.7° | 109.5° |
| C32 | N7 | HN7 | 104.4° | 120.0° |
| N7 | C32 | H32 | 108.2° | 109.5° |
| C8 | C9 | C10 | 120.0° | 120.1° |
| C9 | C8 | H8 | 120.1° | 119.9° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C34 | N8 | C35 | 109.3° | 111.0° |
| C34 | N8 | C36 | 110.8° | 111.0° |
| N8 | C34 | C33 | 109.8° | 109.5° |
| N8 | C34 | H34 | 109.4° | 109.5° |
| N8 | C34 | H34A | 109.4° | 109.5° |
| C35 | N8 | C36 | 109.4° | 111.0° |
| N8 | C35 | H35 | 109.5° | 109.4° |
| N8 | C35 | H35A | 109.5° | 109.5° |
| N8 | C35 | H35B | 109.5° | 109.5° |
| N8 | C36 | H36 | 109.5° | 109.5° |
| N8 | C36 | H36A | 109.4° | 109.4° |
| N8 | C36 | H36B | 109.5° | 109.5° |
| C9 | C10 | C11 | 120.9° | 119.9° |
| C10 | C9 | H9 | 120.0° | 119.9° |
| C9 | C10 | H10 | 119.6° | 120.1° |
| C10 | C11 | C12 | 119.1° | 120.1° |
| C11 | C10 | H10 | 119.5° | 120.0° |
| C11 | C12 | C13 | 120.4° | 120.1° |
| C11 | C12 | C17 | 120.1° | 120.1° |
| C13 | C12 | C17 | 118.9° | 119.8° |
| C12 | C13 | C14 | 121.2° | 119.9° |
| C12 | C13 | H13 | 119.4° | 120.0° |
| C12 | C17 | C16 | 120.1° | 119.9° |
| C12 | C17 | H17 | 119.9° | 120.1° |
| C13 | C14 | C15 | 119.2° | 120.1° |
| C14 | C13 | H13 | 119.4° | 120.0° |
| C13 | C14 | H14 | 120.4° | 119.9° |
| C14 | C15 | C16 | 120.0° | 120.2° |
| C15 | C14 | H14 | 120.4° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C15 | C16 | H16 | 119.7° | 119.9° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.1° |
| C19 | C18 | C20 | 119.8° | 120.7° |
| C18 | C19 | C23 | 120.4° | 119.4° |
| C18 | C19 | H19 | 119.8° | 120.3° |
| C18 | C20 | C21 | 120.2° | 120.9° |
| C18 | C20 | H20 | 119.9° | 119.6° |
| C19 | C23 | C22 | 119.4° | 119.4° |
| C23 | C19 | H19 | 119.8° | 120.3° |
| C20 | C21 | C22 | 119.7° | 119.7° |
| C21 | C20 | H20 | 119.9° | 119.6° |
| C20 | C21 | H21 | 120.2° | 120.1° |
| C21 | C22 | C23 | 120.6° | 119.9° |
| C21 | C22 | C25 | 121.4° | 121.9° |
| C22 | C21 | H21 | 120.2° | 120.2° |
| C23 | C22 | C25 | 118.0° | 118.2° |
| C27 | C26 | C31 | 118.4° | 120.2° |
| C26 | C27 | C28 | 122.3° | 120.1° |
| C26 | C27 | H27 | 118.9° | 120.0° |
| C26 | C31 | C30 | 120.1° | 120.1° |
| C26 | C31 | H31 | 119.9° | 120.0° |
| C27 | C28 | C29 | 119.3° | 119.9° |
| C28 | C27 | H27 | 118.8° | 119.9° |
| C28 | C29 | C30 | 118.9° | 119.9° |
| C29 | C30 | C31 | 121.1° | 119.9° |
| C29 | C30 | H30 | 119.4° | 120.0° |
| C31 | C30 | H30 | 119.5° | 120.1° |
| C30 | C31 | H31 | 119.9° | 120.0° |
| C33 | C32 | C37 | 109.8° | 109.5° |
| C32 | C33 | C34 | 114.8° | 109.5° |
| C33 | C32 | H32 | 111.1° | 109.5° |
| C32 | C33 | H33 | 107.8° | 109.5° |
| C32 | C33 | H33A | 107.7° | 109.5° |
| C37 | C32 | H32 | 106.7° | 109.4° |
| C32 | C37 | H37 | 108.5° | 109.5° |
| C32 | C37 | H37A | 108.5° | 109.4° |
| C34 | C33 | H33 | 107.7° | 109.4° |
| C34 | C33 | H33A | 107.7° | 109.5° |
| C33 | C34 | H34 | 109.4° | 109.5° |
| C33 | C34 | H34A | 109.4° | 109.4° |
| C39 | C38 | C43 | 119.8° | 119.8° |
| C38 | C39 | C40 | 120.3° | 120.0° |
| C38 | C39 | H39 | 119.8° | 120.0° |
| C38 | C43 | C42 | 120.1° | 119.9° |
| C38 | C43 | H43 | 120.0° | 120.0° |
| C39 | C40 | C41 | 119.9° | 120.1° |
| C40 | C39 | H39 | 119.9° | 120.0° |
| C39 | C40 | H40 | 120.1° | 120.0° |
| C40 | C41 | C42 | 119.9° | 120.2° |
| C41 | C40 | H40 | 120.1° | 119.9° |
| C40 | C41 | H41 | 120.0° | 120.0° |
| C41 | C42 | C43 | 120.1° | 120.1° |
| C42 | C41 | H41 | 120.1° | 119.9° |
| C41 | C42 | H42 | 119.9° | 120.0° |
| C43 | C42 | H42 | 119.9° | 119.9° |
| C42 | C43 | H43 | 120.0° | 120.1° |
| H1 | C1 | H1A | 109.0° | 109.5° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| H3 | C3 | H3A | 110.1° | 109.5° |
| H4 | C4 | H4A | 109.7° | 109.5° |
| H5 | C5 | H5A | 110.3° | 109.5° |
| H33 | C33 | H33A | 111.2° | 109.4° |
| H34 | C34 | H34A | 109.5° | 109.5° |
| H35 | C35 | H35A | 109.5° | 109.4° |
| H35 | C35 | H35B | 109.5° | 109.5° |
| H35A | C35 | H35B | 109.5° | 109.5° |
| H36 | C36 | H36A | 109.5° | 109.5° |
| H36 | C36 | H36B | 109.4° | 109.5° |
| H36A | C36 | H36B | 109.5° | 109.4° |
| H37 | C37 | H37A | 110.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C4 | H1 | 120.0° | 119.9° |
| N1 | C1 | C4 | H1A | 120.0° | 120.0° |
| C1 | N1 | C2 | C5 | 122.9° | 123.8° |
| C1 | N1 | C2 | C3 | 64.9° | 59.3° |
| N1 | C1 | C4 | N2 | 54.2° | 58.4° |
| C1 | N1 | C5 | C6 | 57.9° | 170.0° |
| N1 | C1 | H1 | H1A | 120.6° | 120.0° |
| C1 | N1 | C2 | H2 | 175.1° | 179.3° |
| C1 | N1 | C2 | H2A | 55.1° | 60.7° |
| N1 | C1 | C4 | H4 | 174.2° | 178.4° |
| N1 | C1 | C4 | H4A | 65.8° | 61.6° |
| C1 | N1 | C5 | H5 | 62.2° | 50.0° |
| C1 | N1 | C5 | H5A | 177.8° | 70.0° |
| C4 | C1 | N1 | C2 | 68.5° | 59.3° |
| C4 | C1 | N1 | C5 | 170.3° | 176.9° |
| C1 | C4 | N2 | C3 | 41.4° | 59.3° |
| C1 | C4 | N2 | H4 | 120.0° | 120.0° |
| C1 | C4 | N2 | H4A | 120.0° | 120.0° |
| C1 | C4 | N2 | C18 | 160.3° | 176.9° |
| C4 | C1 | H1 | H1A | 120.6° | 120.1° |
| C1 | C4 | H4 | H4A | 119.6° | 120.0° |
| N1 | C2 | C3 | H2 | 120.0° | 120.0° |
| N1 | C2 | C3 | H2A | 120.0° | 120.0° |
| N1 | C2 | C3 | N2 | 47.0° | 58.4° |
| C2 | N1 | C5 | C6 | 179.1° | 66.2° |
| C2 | N1 | C1 | H1 | 51.5° | 60.6° |
| C2 | N1 | C1 | H1A | 171.5° | 179.3° |
| N1 | C2 | H2 | H2A | 119.9° | 120.0° |
| N1 | C2 | C3 | H3 | 73.0° | 61.6° |
| N1 | C2 | C3 | H3A | 167.0° | 178.4° |
| C2 | N1 | C5 | H5 | 59.0° | 173.8° |
| C2 | N1 | C5 | H5A | 61.0° | 53.7° |
| C5 | N1 | C2 | C3 | 172.2° | 176.8° |
| N1 | C5 | C6 | H5 | 120.0° | 120.0° |
| N1 | C5 | C6 | H5A | 120.0° | 120.0° |
| N1 | C5 | C6 | C7 | 69.4° | 106.2° |
| N1 | C5 | C6 | C11 | 111.1° | 73.5° |
| C5 | N1 | C1 | H1 | 69.7° | 63.2° |
| C5 | N1 | C1 | H1A | 50.3° | 56.8° |
| C5 | N1 | C2 | H2 | 52.1° | 56.9° |
| C5 | N1 | C2 | H2A | 67.8° | 63.2° |
| N1 | C5 | H5 | H5A | 118.9° | 120.0° |
| O1 | S1 | O2 | N5 | 122.9° | 123.0° |
| O1 | S1 | O2 | C26 | 122.1° | 122.9° |
| O1 | S1 | N5 | C26 | 118.5° | 113.5° |
| O1 | S1 | N5 | C25 | 59.9° | 178.5° |
| O1 | S1 | C26 | C27 | 158.5° | 23.6° |
| O1 | S1 | C26 | C31 | 20.1° | 156.2° |
| O1 | S1 | N5 | HN5 | 60.1° | 1.5° |
| O2 | S1 | N5 | C26 | 112.8° | 113.5° |
| O2 | S1 | N5 | C25 | 171.4° | 48.5° |
| O2 | S1 | C26 | C27 | 31.1° | 156.5° |
| O2 | S1 | C26 | C31 | 147.6° | 23.3° |
| O2 | S1 | N5 | HN5 | 68.6° | 131.5° |
| S1 | N5 | C25 | N4 | 17.3° | 0.0° |
| S1 | N5 | C25 | HN5 | 120.0° | 180.0° |
| S1 | N5 | C25 | C22 | 163.2° | 180.0° |
| N5 | S1 | C26 | C27 | 83.8° | 90.0° |
| N5 | S1 | C26 | C31 | 97.6° | 90.3° |
| C26 | S1 | N5 | C25 | 58.6° | 65.0° |
| S1 | C26 | C27 | C31 | 178.7° | 179.7° |
| S1 | C26 | C27 | C28 | 180.0° | 180.0° |
| S1 | C26 | C31 | C30 | 179.6° | 179.7° |
| C26 | S1 | N5 | HN5 | 178.6° | 115.0° |
| S1 | C26 | C27 | H27 | 0.0° | 0.0° |
| S1 | C26 | C31 | H31 | 0.5° | 0.0° |
| CL1 | C15 | C14 | C13 | 179.2° | 180.0° |
| CL1 | C15 | C14 | C16 | 179.6° | 180.0° |
| CL1 | C15 | C16 | C17 | 178.7° | 179.7° |
| CL1 | C15 | C14 | H14 | 0.8° | 0.0° |
| CL1 | C15 | C16 | H16 | 1.3° | 0.1° |
| C2 | C3 | N2 | H3 | 120.0° | 120.0° |
| C2 | C3 | N2 | H3A | 120.0° | 120.0° |
| C2 | C3 | N2 | C4 | 37.8° | 59.3° |
| C2 | C3 | N2 | C18 | 164.2° | 176.8° |
| C3 | C2 | H2 | H2A | 119.9° | 120.1° |
| C2 | C3 | H3 | H3A | 119.2° | 120.1° |
| C3 | N2 | C4 | C18 | 158.2° | 123.9° |
| C3 | N2 | C18 | C19 | 20.2° | 180.0° |
| C3 | N2 | C18 | C20 | 159.5° | 0.1° |
| N2 | C3 | C2 | H2 | 167.0° | 178.4° |
| N2 | C3 | C2 | H2A | 73.0° | 61.6° |
| N2 | C3 | H3 | H3A | 119.2° | 120.0° |
| C3 | N2 | C4 | H4 | 161.4° | 179.3° |
| C3 | N2 | C4 | H4A | 78.6° | 60.7° |
| C4 | N2 | C18 | C19 | 179.0° | 56.2° |
| C4 | N2 | C18 | C20 | 0.7° | 123.7° |
| N2 | C4 | C1 | H1 | 65.8° | 61.5° |
| N2 | C4 | C1 | H1A | 174.2° | 178.4° |
| C4 | N2 | C3 | H3 | 82.2° | 60.7° |
| C4 | N2 | C3 | H3A | 157.8° | 179.3° |
| N2 | C4 | H4 | H4A | 119.6° | 120.0° |
| N2 | C18 | C19 | C20 | 179.7° | 179.9° |
| N2 | C18 | C19 | C23 | 179.8° | 180.0° |
| N2 | C18 | C20 | C21 | 179.8° | 180.0° |
| C18 | N2 | C3 | H3 | 75.8° | 63.2° |
| C18 | N2 | C3 | H3A | 44.1° | 56.8° |
| C18 | N2 | C4 | H4 | 40.3° | 56.9° |
| C18 | N2 | C4 | H4A | 79.6° | 63.2° |
| N2 | C18 | C19 | H19 | 0.1° | 0.1° |
| N2 | C18 | C20 | H20 | 0.3° | 0.1° |
| S2 | C37 | C32 | N7 | 46.6° | 59.9° |
| S2 | C37 | C32 | C33 | 74.3° | 180.0° |
| S2 | C37 | C32 | H37 | 120.0° | 120.1° |
| S2 | C37 | C32 | H37A | 120.0° | 120.0° |
| C37 | S2 | C38 | C39 | 59.4° | 180.0° |
| C37 | S2 | C38 | C43 | 119.9° | 0.3° |
| S2 | C37 | C32 | H32 | 165.1° | 60.0° |
| S2 | C37 | H37 | H37A | 118.8° | 120.0° |
| C38 | S2 | C37 | C32 | 87.7° | 180.0° |
| S2 | C38 | C39 | C43 | 179.4° | 179.7° |
| S2 | C38 | C39 | C40 | 179.7° | 179.9° |
| S2 | C38 | C43 | C42 | 179.6° | 179.7° |
| C38 | S2 | C37 | H37 | 32.3° | 60.0° |
| C38 | S2 | C37 | H37A | 152.3° | 60.0° |
| S2 | C38 | C39 | H39 | 0.3° | 0.0° |
| S2 | C38 | C43 | H43 | 0.4° | 0.0° |
| C23 | N3 | C24 | N4 | 0.5° | 0.0° |
| N3 | C23 | C19 | C18 | 179.9° | 180.0° |
| N3 | C23 | C19 | C22 | 180.0° | 180.0° |
| N3 | C23 | C22 | C21 | 180.0° | 180.0° |
| N3 | C23 | C22 | C25 | 0.3° | 0.0° |
| N3 | C23 | C19 | H19 | 0.2° | 0.0° |
| C23 | N3 | C24 | H24 | 179.5° | 179.9° |
| N3 | C24 | N4 | H24 | 180.0° | 179.9° |
| N3 | C24 | N4 | C25 | 0.6° | 0.0° |
| C24 | N3 | C23 | C19 | 179.6° | 180.0° |
| C24 | N3 | C23 | C22 | 0.4° | 0.0° |
| O3 | N6 | O4 | C28 | 179.8° | 180.0° |
| O3 | N6 | C28 | C27 | 0.1° | 37.0° |
| O3 | N6 | C28 | C29 | 179.7° | 143.0° |
| C24 | N4 | C25 | N5 | 180.0° | 180.0° |
| C24 | N4 | C25 | C22 | 0.5° | 0.0° |
| N4 | C25 | N5 | C22 | 179.5° | 180.0° |
| N4 | C25 | C22 | C21 | 179.9° | 179.9° |
| N4 | C25 | C22 | C23 | 0.4° | 0.0° |
| N4 | C25 | N5 | HN5 | 102.7° | 180.0° |
| C25 | N4 | C24 | H24 | 179.4° | 179.9° |
| O4 | N6 | C28 | C27 | 179.7° | 143.0° |
| O4 | N6 | C28 | C29 | 0.1° | 37.0° |
| C5 | C6 | C7 | C11 | 179.5° | 179.7° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C5 | C6 | C11 | C10 | 180.0° | 179.7° |
| C5 | C6 | C11 | C12 | 0.6° | 0.0° |
| C6 | C5 | H5 | H5A | 118.9° | 120.0° |
| C5 | C6 | C7 | H7 | 0.2° | 0.1° |
| N5 | C25 | C22 | C21 | 0.4° | 0.0° |
| N5 | C25 | C22 | C23 | 179.9° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | C6 | C11 | C10 | 0.5° | 0.6° |
| C7 | C6 | C11 | C12 | 179.9° | 179.7° |
| C7 | C6 | C5 | H5 | 170.6° | 133.8° |
| C7 | C6 | C5 | H5A | 50.6° | 13.8° |
| C6 | C7 | C8 | H8 | 179.8° | 179.9° |
| C11 | C6 | C7 | C8 | 0.2° | 0.4° |
| C6 | C11 | C10 | C9 | 0.3° | 0.6° |
| C6 | C11 | C10 | C12 | 179.4° | 179.7° |
| C6 | C11 | C12 | C13 | 115.6° | 56.5° |
| C6 | C11 | C12 | C17 | 73.2° | 123.7° |
| C11 | C6 | C5 | H5 | 8.9° | 46.5° |
| C11 | C6 | C5 | H5A | 129.0° | 166.6° |
| C11 | C6 | C7 | H7 | 179.8° | 179.7° |
| C6 | C11 | C10 | H10 | 179.7° | 179.7° |
| N6 | C28 | C29 | N7 | 0.1° | 0.0° |
| N6 | C28 | C27 | C26 | 179.3° | 180.0° |
| N6 | C28 | C27 | C29 | 179.6° | 179.9° |
| N6 | C28 | C29 | C30 | 179.9° | 180.0° |
| N6 | C28 | C27 | H27 | 0.7° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| C29 | N7 | C32 | HN7 | 120.0° | 179.9° |
| N7 | C29 | C28 | C27 | 179.6° | 180.0° |
| N7 | C29 | C28 | C30 | 179.9° | 180.0° |
| N7 | C29 | C30 | C31 | 179.9° | 179.7° |
| C29 | N7 | C32 | C33 | 162.3° | 85.0° |
| C29 | N7 | C32 | C37 | 76.0° | 155.0° |
| N7 | C29 | C30 | H30 | 0.1° | 0.0° |
| C29 | N7 | C32 | H32 | 41.7° | 35.0° |
| C32 | N7 | C29 | C28 | 179.9° | 172.9° |
| C32 | N7 | C29 | C30 | 0.2° | 7.1° |
| N7 | C32 | C33 | C37 | 123.5° | 120.0° |
| N7 | C32 | C33 | H32 | 118.7° | 120.0° |
| N7 | C32 | C37 | H32 | 118.6° | 120.0° |
| N7 | C32 | C33 | C34 | 142.4° | 65.0° |
| N7 | C32 | C33 | H33 | 97.6° | 175.0° |
| N7 | C32 | C33 | H33A | 22.4° | 55.0° |
| N7 | C32 | C37 | H37 | 73.5° | 180.0° |
| N7 | C32 | C37 | H37A | 166.6° | 60.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.3° |
| C9 | C8 | C7 | H7 | 179.8° | 179.9° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C34 | N8 | C35 | C36 | 121.5° | 123.9° |
| N8 | C34 | C33 | C32 | 146.7° | 180.0° |
| N8 | C34 | C33 | H34 | 120.0° | 120.1° |
| N8 | C34 | C33 | H34A | 120.0° | 120.0° |
| N8 | C34 | C33 | H33 | 26.7° | 60.0° |
| N8 | C34 | C33 | H33A | 93.3° | 59.9° |
| N8 | C34 | H34 | H34A | 119.9° | 120.0° |
| C34 | N8 | C35 | H35 | 180.0° | 60.0° |
| C34 | N8 | C35 | H35A | 60.0° | 179.9° |
| C34 | N8 | C35 | H35B | 60.0° | 60.0° |
| C34 | N8 | C36 | H36 | 180.0° | 60.1° |
| C34 | N8 | C36 | H36A | 60.0° | 180.0° |
| C34 | N8 | C36 | H36B | 60.0° | 60.0° |
| C35 | N8 | C34 | C33 | 139.7° | 170.0° |
| C35 | N8 | C34 | H34 | 19.6° | 70.0° |
| C35 | N8 | C34 | H34A | 100.3° | 50.0° |
| N8 | C35 | H35 | H35A | 120.0° | 120.0° |
| N8 | C35 | H35 | H35B | 120.0° | 120.0° |
| N8 | C35 | H35A | H35B | 120.0° | 120.0° |
| C35 | N8 | C36 | H36 | 59.4° | 176.0° |
| C35 | N8 | C36 | H36A | 179.4° | 56.0° |
| C35 | N8 | C36 | H36B | 60.6° | 63.9° |
| C36 | N8 | C34 | C33 | 99.7° | 66.1° |
| C36 | N8 | C34 | H34 | 140.3° | 54.0° |
| C36 | N8 | C34 | H34A | 20.3° | 174.0° |
| C36 | N8 | C35 | H35 | 58.5° | 64.0° |
| C36 | N8 | C35 | H35A | 61.5° | 56.0° |
| C36 | N8 | C35 | H35B | 178.5° | 176.1° |
| N8 | C36 | H36 | H36A | 120.0° | 120.0° |
| N8 | C36 | H36 | H36B | 120.0° | 120.1° |
| N8 | C36 | H36A | H36B | 120.0° | 120.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 179.7° | 179.8° |
| C10 | C9 | C8 | H8 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 63.8° | 123.1° |
| C10 | C11 | C12 | C17 | 107.4° | 56.6° |
| C11 | C10 | C9 | H9 | 179.8° | 179.8° |
| C11 | C12 | C13 | C17 | 171.3° | 179.7° |
| C11 | C12 | C13 | C14 | 171.8° | 180.0° |
| C11 | C12 | C17 | C16 | 172.3° | 179.7° |
| C12 | C11 | C10 | H10 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 8.2° | 0.0° |
| C11 | C12 | C17 | H17 | 7.7° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C17 | C16 | 0.9° | 0.5° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| C13 | C12 | C17 | H17 | 179.1° | 179.7° |
| C17 | C12 | C13 | C14 | 0.5° | 0.2° |
| C12 | C17 | C16 | C15 | 1.1° | 0.6° |
| C12 | C17 | C16 | H17 | 180.0° | 179.7° |
| C17 | C12 | C13 | H13 | 179.5° | 179.8° |
| C12 | C17 | C16 | H16 | 178.9° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C15 | C16 | C17 | 0.9° | 0.3° |
| C15 | C14 | C13 | H13 | 179.8° | 179.9° |
| C14 | C15 | C16 | H16 | 179.1° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C16 | C15 | C14 | H14 | 179.5° | 180.0° |
| C15 | C16 | C17 | H17 | 178.9° | 179.7° |
| C18 | C19 | C23 | H19 | 180.0° | 180.0° |
| C19 | C18 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C23 | C22 | 0.1° | 0.0° |
| C19 | C18 | C20 | H20 | 179.9° | 180.0° |
| C20 | C18 | C19 | C23 | 0.1° | 0.0° |
| C18 | C20 | C21 | H20 | 180.0° | 180.0° |
| C18 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | C20 | C21 | H21 | 180.0° | 180.0° |
| C19 | C23 | C22 | C21 | 0.0° | 0.1° |
| C19 | C23 | C22 | C25 | 179.7° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C20 | C21 | C22 | C25 | 179.6° | 180.0° |
| C21 | C22 | C23 | C25 | 179.7° | 179.9° |
| C22 | C21 | C20 | H20 | 179.9° | 180.0° |
| C22 | C23 | C19 | H19 | 179.9° | 180.0° |
| C23 | C22 | C21 | H21 | 179.9° | 179.9° |
| C22 | C25 | N5 | HN5 | 76.8° | 0.0° |
| C25 | C22 | C21 | H21 | 0.4° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 1.1° | 0.0° |
| C27 | C26 | C31 | C30 | 0.9° | 0.6° |
| C27 | C26 | C31 | H31 | 179.1° | 179.7° |
| C31 | C26 | C27 | C28 | 1.3° | 0.3° |
| C26 | C31 | C30 | C29 | 0.4° | 0.5° |
| C26 | C31 | C30 | H31 | 180.0° | 179.7° |
| C31 | C26 | C27 | H27 | 178.7° | 179.7° |
| C26 | C31 | C30 | H30 | 179.7° | 179.7° |
| C27 | C28 | C29 | C30 | 0.5° | 0.0° |
| C28 | C29 | C30 | C31 | 0.2° | 0.2° |
| C28 | C29 | N7 | HN7 | 60.1° | 7.0° |
| C29 | C28 | C27 | H27 | 178.9° | 180.0° |
| C28 | C29 | C30 | H30 | 179.9° | 180.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.7° |
| C30 | C29 | N7 | HN7 | 119.9° | 173.0° |
| C29 | C30 | C31 | H31 | 179.7° | 179.7° |
| C33 | C32 | C37 | H32 | 120.5° | 120.0° |
| C32 | C33 | C34 | H33 | 120.0° | 120.0° |
| C32 | C33 | C34 | H33A | 120.0° | 120.0° |
| C33 | C32 | N7 | HN7 | 77.7° | 95.0° |
| C32 | C33 | H33 | H33A | 117.8° | 120.0° |
| C32 | C33 | C34 | H34 | 26.7° | 60.0° |
| C32 | C33 | C34 | H34A | 93.3° | 60.0° |
| C33 | C32 | C37 | H37 | 165.6° | 60.0° |
| C33 | C32 | C37 | H37A | 45.7° | 60.0° |
| C37 | C32 | C33 | C34 | 94.1° | 174.9° |
| C37 | C32 | N7 | HN7 | 44.0° | 25.1° |
| C37 | C32 | C33 | H33 | 25.9° | 55.0° |
| C37 | C32 | C33 | H33A | 145.9° | 65.0° |
| C32 | C37 | H37 | H37A | 118.7° | 119.9° |
| C34 | C33 | C32 | H32 | 23.7° | 55.0° |
| C34 | C33 | H33 | H33A | 117.8° | 120.0° |
| C33 | C34 | H34 | H34A | 119.9° | 120.0° |
| C38 | C39 | C40 | H39 | 180.0° | 179.9° |
| C38 | C39 | C40 | C41 | 0.4° | 0.1° |
| C39 | C38 | C43 | C42 | 0.2° | 0.6° |
| C38 | C39 | C40 | H40 | 179.6° | 180.0° |
| C39 | C38 | C43 | H43 | 179.8° | 179.7° |
| C43 | C38 | C39 | C40 | 0.3° | 0.2° |
| C38 | C43 | C42 | C41 | 0.1° | 0.7° |
| C38 | C43 | C42 | H43 | 180.0° | 179.7° |
| C43 | C38 | C39 | H39 | 179.6° | 179.7° |
| C38 | C43 | C42 | H42 | 179.9° | 179.7° |
| C39 | C40 | C41 | H40 | 180.0° | 179.9° |
| C39 | C40 | C41 | C42 | 0.4° | 0.0° |
| C39 | C40 | C41 | H41 | 179.6° | 179.9° |
| C40 | C41 | C42 | H41 | 180.0° | 179.9° |
| C40 | C41 | C42 | C43 | 0.2° | 0.4° |
| C41 | C40 | C39 | H39 | 179.5° | 180.0° |
| C40 | C41 | C42 | H42 | 179.8° | 180.0° |
| C41 | C42 | C43 | H42 | 180.0° | 179.7° |
| C42 | C41 | C40 | H40 | 179.6° | 179.9° |
| C41 | C42 | C43 | H43 | 179.8° | 179.7° |
| C43 | C42 | C41 | H41 | 179.8° | 179.7° |
| H1 | C1 | C4 | H4 | 54.2° | 58.4° |
| H1 | C1 | C4 | H4A | 174.2° | 178.5° |
| H1A | C1 | C4 | H4 | 65.8° | 61.6° |
| H1A | C1 | C4 | H4A | 54.2° | 58.4° |
| H2 | C2 | C3 | H3 | 47.0° | 58.4° |
| H2 | C2 | C3 | H3A | 73.0° | 61.7° |
| H2A | C2 | C3 | H3 | 167.0° | 178.5° |
| H2A | C2 | C3 | H3A | 47.0° | 58.4° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| HN7 | N7 | C32 | H32 | 161.7° | 145.0° |
| H8 | C8 | C9 | H9 | 0.4° | 0.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| H16 | C16 | C17 | H17 | 1.1° | 0.1° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| H30 | C30 | C31 | H31 | 0.3° | 0.0° |
| H32 | C32 | C33 | H33 | 143.7° | 65.0° |
| H32 | C32 | C33 | H33A | 96.3° | 175.0° |
| H32 | C32 | C37 | H37 | 45.1° | 60.0° |
| H32 | C32 | C37 | H37A | 74.9° | NaN° |
| H33 | C33 | C34 | H34 | 93.4° | 60.0° |
| H33 | C33 | C34 | H34A | 146.7° | 180.0° |
| H33A | C33 | C34 | H34 | 146.6° | 180.0° |
| H33A | C33 | C34 | H34A | 26.6° | 60.0° |
| H35 | C35 | H35A | H35B | 120.0° | 120.0° |
| H36 | C36 | H36A | H36B | 120.0° | 120.0° |
| H39 | C39 | C40 | H40 | 0.4° | 0.1° |
| H40 | C40 | C41 | H41 | 0.4° | 0.0° |
| H41 | C41 | C42 | H42 | 0.2° | 0.1° |
| H42 | C42 | C43 | H43 | 0.2° | 0.0° |
