1XV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| CL4 | C18 | sing | 1.74Å | 1.73Å | |
| C14 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C19 | sing | 1.48Å | 1.46Å | |
| C13 | C21 | sing | 1.48Å | 1.48Å | |
| N35 | C14 | sing | 1.39Å | 1.44Å | |
| N37 | C15 | sing | 1.40Å | 1.42Å | |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N39 | C16 | sing | 1.48Å | 1.46Å | |
| C17 | S47 | sing | 1.76Å | 1.78Å | |
| C22 | C19 | sing | 1.50Å | 1.50Å | |
| C19 | C20 | doub | 1.32Å | 1.35Å | |
| C20 | C34 | sing | 1.51Å | 1.50Å | |
| C20 | C23 | sing | 1.50Å | 1.50Å | |
| N38 | C21 | sing | 1.35Å | 1.40Å | |
| C21 | O41 | doub | 1.22Å | 1.22Å | |
| C22 | C30 | sing | 1.53Å | 1.52Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| O45 | C23 | sing | 1.43Å | 1.44Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C33 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | C31 | sing | 1.53Å | 1.52Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | C32 | sing | 1.53Å | 1.53Å | |
| C25 | C33 | sing | 1.53Å | 1.53Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C28 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | N35 | sing | 1.47Å | 1.47Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C29 | C27 | sing | 1.53Å | 1.53Å | |
| N35 | C27 | sing | 1.47Å | 1.47Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | N36 | sing | 1.47Å | 1.50Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| N36 | C29 | sing | 1.47Å | 1.50Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C30 | O45 | sing | 1.43Å | 1.43Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| O46 | C31 | sing | 1.43Å | 1.42Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | O46 | sing | 1.43Å | 1.44Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| N37 | C33 | sing | 1.47Å | 1.47Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C34 | N36 | sing | 1.47Å | 1.51Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| N37 | HN37 | sing | 0.97Å | 1.00Å | |
| N38 | S47 | sing | 1.66Å | 1.69Å | |
| N38 | HN38 | sing | 0.97Å | 1.00Å | |
| O42 | N39 | sing | 1.22Å | 1.23Å | |
| O40 | N39 | doub | 1.22Å | 1.23Å | |
| O43 | S47 | doub | 1.42Å | 1.45Å | |
| S47 | O44 | doub | 1.42Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C1 | C12 | 120.1° | 119.9° |
| C9 | C1 | H1 | 119.9° | 120.0° |
| C1 | C9 | C18 | 119.2° | 120.1° |
| C1 | C9 | H9 | 120.4° | 119.9° |
| C12 | C1 | H1 | 119.9° | 120.1° |
| C1 | C12 | C2 | 120.1° | 119.7° |
| C1 | C12 | C19 | 119.3° | 120.1° |
| C10 | C2 | C12 | 119.8° | 119.9° |
| C10 | C2 | H2 | 120.1° | 120.1° |
| C2 | C10 | C18 | 119.7° | 120.1° |
| C2 | C10 | H10 | 120.1° | 119.9° |
| C12 | C2 | H2 | 120.1° | 120.0° |
| C2 | C12 | C19 | 120.5° | 120.1° |
| C5 | C3 | C13 | 118.6° | 119.9° |
| C5 | C3 | H3 | 120.7° | 120.0° |
| C3 | C5 | C14 | 122.0° | 120.1° |
| C3 | C5 | H5 | 119.0° | 119.9° |
| C13 | C3 | H3 | 120.7° | 120.0° |
| C3 | C13 | C4 | 121.0° | 119.9° |
| C3 | C13 | C21 | 118.6° | 120.1° |
| C6 | C4 | C13 | 119.5° | 120.0° |
| C6 | C4 | H4 | 120.2° | 120.0° |
| C4 | C6 | C14 | 121.1° | 120.1° |
| C4 | C6 | H6 | 119.4° | 120.0° |
| C13 | C4 | H4 | 120.3° | 120.1° |
| C4 | C13 | C21 | 120.4° | 120.0° |
| CL4 | C18 | C9 | 119.1° | 119.9° |
| CL4 | C18 | C10 | 119.8° | 119.9° |
| C14 | C5 | H5 | 119.0° | 120.0° |
| C5 | C14 | C6 | 117.8° | 120.1° |
| C5 | C14 | N35 | 120.8° | 119.9° |
| C14 | C6 | H6 | 119.5° | 120.0° |
| C6 | C14 | N35 | 121.4° | 120.0° |
| C15 | C7 | C8 | 121.2° | 119.9° |
| C15 | C7 | H7 | 119.4° | 120.0° |
| C7 | C15 | N37 | 123.6° | 120.1° |
| C7 | C15 | C16 | 117.4° | 119.9° |
| C8 | C7 | H7 | 119.4° | 120.1° |
| C7 | C8 | C17 | 119.5° | 120.0° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C17 | C8 | H8 | 120.2° | 120.0° |
| C8 | C17 | C11 | 120.7° | 120.2° |
| C8 | C17 | S47 | 121.3° | 119.9° |
| C18 | C9 | H9 | 120.4° | 120.0° |
| C9 | C18 | C10 | 121.1° | 120.3° |
| C18 | C10 | H10 | 120.2° | 120.0° |
| C16 | C11 | C17 | 118.9° | 120.1° |
| C16 | C11 | H11 | 120.5° | 119.9° |
| C11 | C16 | C15 | 122.3° | 119.9° |
| C11 | C16 | N39 | 114.7° | 120.1° |
| C17 | C11 | H11 | 120.6° | 120.0° |
| C11 | C17 | S47 | 118.0° | 120.0° |
| C12 | C19 | C22 | 112.4° | 118.8° |
| C12 | C19 | C20 | 125.2° | 118.9° |
| C13 | C21 | N38 | 113.0° | 120.0° |
| C13 | C21 | O41 | 124.3° | 120.0° |
| C14 | N35 | C26 | 116.9° | 111.0° |
| C14 | N35 | C27 | 115.2° | 111.0° |
| N37 | C15 | C16 | 119.0° | 120.1° |
| C15 | N37 | C33 | 120.0° | 120.0° |
| C15 | N37 | HN37 | 106.8° | 120.0° |
| C15 | C16 | N39 | 123.0° | 120.0° |
| C16 | N39 | O42 | 119.2° | 120.0° |
| C16 | N39 | O40 | 117.6° | 120.0° |
| C17 | S47 | N38 | 104.7° | 107.2° |
| C17 | S47 | O43 | 109.4° | 106.4° |
| C17 | S47 | O44 | 107.1° | 106.4° |
| C22 | C19 | C20 | 122.3° | 122.3° |
| C19 | C22 | C30 | 112.6° | 109.6° |
| C19 | C22 | H22 | 108.7° | 109.4° |
| C19 | C22 | H22A | 108.7° | 109.5° |
| C19 | C20 | C34 | 125.3° | 118.7° |
| C19 | C20 | C23 | 119.6° | 122.6° |
| C34 | C20 | C23 | 115.1° | 118.7° |
| C20 | C34 | N36 | 116.7° | 109.4° |
| C20 | C34 | H34 | 107.6° | 109.4° |
| C20 | C34 | H34A | 107.6° | 109.5° |
| C20 | C23 | O45 | 111.8° | 110.1° |
| C20 | C23 | H23 | 108.9° | 109.4° |
| C20 | C23 | H23A | 108.9° | 109.4° |
| N38 | C21 | O41 | 122.6° | 120.0° |
| C21 | N38 | S47 | 122.4° | 120.0° |
| C21 | N38 | HN38 | 118.8° | 120.0° |
| C30 | C22 | H22 | 108.7° | 109.4° |
| C30 | C22 | H22A | 108.7° | 109.4° |
| C22 | C30 | O45 | 111.0° | 108.5° |
| C22 | C30 | H30 | 109.1° | 109.6° |
| C22 | C30 | H30A | 109.1° | 109.7° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| O45 | C23 | H23 | 108.9° | 109.3° |
| O45 | C23 | H23A | 108.9° | 109.3° |
| C23 | O45 | C30 | 111.6° | 113.2° |
| H23 | C23 | H23A | 109.4° | 109.4° |
| C33 | C24 | C31 | 109.4° | 109.2° |
| C33 | C24 | H24 | 109.5° | 109.5° |
| C33 | C24 | H24A | 109.5° | 109.6° |
| C24 | C33 | C25 | 108.6° | 109.0° |
| C24 | C33 | N37 | 110.0° | 109.5° |
| C24 | C33 | H33 | 110.0° | 109.5° |
| C31 | C24 | H24 | 109.5° | 109.6° |
| C31 | C24 | H24A | 109.5° | 109.5° |
| C24 | C31 | O46 | 108.8° | 109.4° |
| C24 | C31 | H31 | 109.6° | 109.5° |
| C24 | C31 | H31A | 109.7° | 109.4° |
| H24 | C24 | H24A | 109.4° | 109.5° |
| C32 | C25 | C33 | 112.1° | 109.1° |
| C32 | C25 | H25 | 108.8° | 109.5° |
| C32 | C25 | H25A | 108.8° | 109.6° |
| C25 | C32 | O46 | 111.9° | 109.4° |
| C25 | C32 | H32 | 108.9° | 109.5° |
| C25 | C32 | H32A | 108.8° | 109.5° |
| C33 | C25 | H25 | 108.8° | 109.5° |
| C33 | C25 | H25A | 108.8° | 109.5° |
| C25 | C33 | N37 | 107.8° | 109.5° |
| C25 | C33 | H33 | 109.7° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| C28 | C26 | N35 | 108.1° | 109.4° |
| C28 | C26 | H26 | 109.8° | 109.6° |
| C28 | C26 | H26A | 109.8° | 109.5° |
| C26 | C28 | N36 | 109.1° | 109.4° |
| C26 | C28 | H28 | 109.6° | 109.5° |
| C26 | C28 | H28A | 109.6° | 109.4° |
| N35 | C26 | H26 | 109.8° | 109.5° |
| N35 | C26 | H26A | 109.8° | 109.4° |
| C26 | N35 | C27 | 117.3° | 110.9° |
| H26 | C26 | H26A | 109.5° | 109.4° |
| C29 | C27 | N35 | 110.7° | 109.4° |
| C29 | C27 | H27 | 109.2° | 109.5° |
| C29 | C27 | H27A | 109.2° | 109.5° |
| C27 | C29 | N36 | 110.1° | 109.4° |
| C27 | C29 | H29 | 109.3° | 109.5° |
| C27 | C29 | H29A | 109.3° | 109.5° |
| N35 | C27 | H27 | 109.2° | 109.5° |
| N35 | C27 | H27A | 109.2° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| N36 | C28 | H28 | 109.5° | 109.5° |
| N36 | C28 | H28A | 109.5° | 109.5° |
| C28 | N36 | C29 | 113.5° | 110.9° |
| C28 | N36 | C34 | 114.6° | 111.0° |
| H28 | C28 | H28A | 109.5° | 109.6° |
| N36 | C29 | H29 | 109.3° | 109.5° |
| N36 | C29 | H29A | 109.3° | 109.5° |
| C29 | N36 | C34 | 110.9° | 111.0° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| O45 | C30 | H30 | 109.1° | 109.6° |
| O45 | C30 | H30A | 109.1° | 109.6° |
| H30 | C30 | H30A | 109.5° | 109.8° |
| O46 | C31 | H31 | 109.6° | 109.5° |
| O46 | C31 | H31A | 109.6° | 109.5° |
| C31 | O46 | C32 | 111.5° | 114.1° |
| H31 | C31 | H31A | 109.5° | 109.4° |
| O46 | C32 | H32 | 108.9° | 109.5° |
| O46 | C32 | H32A | 108.9° | 109.5° |
| H32 | C32 | H32A | 109.5° | 109.5° |
| N37 | C33 | H33 | 110.7° | 109.6° |
| C33 | N37 | HN37 | 106.8° | 119.9° |
| N36 | C34 | H34 | 107.6° | 109.5° |
| N36 | C34 | H34A | 107.6° | 109.5° |
| H34 | C34 | H34A | 109.5° | 109.5° |
| S47 | N38 | HN38 | 118.8° | 120.0° |
| N38 | S47 | O43 | 108.2° | 106.4° |
| N38 | S47 | O44 | 108.9° | 106.4° |
| O42 | N39 | O40 | 123.2° | 120.0° |
| O43 | S47 | O44 | 117.8° | 123.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C1 | C12 | H1 | 180.0° | 179.7° |
| C9 | C1 | C12 | C2 | 1.2° | 0.3° |
| C1 | C9 | C18 | CL4 | 179.3° | 180.0° |
| C1 | C9 | C18 | H9 | 180.0° | 179.9° |
| C1 | C9 | C18 | C10 | 0.2° | 0.1° |
| C9 | C1 | C12 | C19 | 177.9° | 179.7° |
| C1 | C12 | C2 | C10 | 2.1° | 0.5° |
| C1 | C12 | C2 | C19 | 176.6° | 180.0° |
| C1 | C12 | C2 | H2 | 177.9° | 180.0° |
| C12 | C1 | C9 | C18 | 0.3° | 0.1° |
| C12 | C1 | C9 | H9 | 179.7° | 180.0° |
| C1 | C12 | C19 | C22 | 110.8° | 65.2° |
| C1 | C12 | C19 | C20 | 68.1° | 114.9° |
| H1 | C1 | C12 | C2 | 178.8° | 180.0° |
| H1 | C1 | C9 | C18 | 179.7° | 179.8° |
| H1 | C1 | C9 | H9 | 0.3° | 0.4° |
| H1 | C1 | C12 | C19 | 2.1° | 0.0° |
| C10 | C2 | C12 | H2 | 180.0° | 179.4° |
| C2 | C10 | C18 | CL4 | 178.4° | 179.7° |
| C2 | C10 | C18 | C9 | 1.1° | 0.3° |
| C2 | C10 | C18 | H10 | 180.0° | 179.5° |
| C10 | C2 | C12 | C19 | 178.7° | 179.5° |
| C12 | C2 | C10 | C18 | 2.0° | 0.5° |
| C12 | C2 | C10 | H10 | 178.0° | 180.0° |
| C2 | C12 | C19 | C22 | 65.8° | 114.8° |
| C2 | C12 | C19 | C20 | 115.3° | 65.1° |
| H2 | C2 | C10 | C18 | 178.0° | 179.9° |
| H2 | C2 | C10 | H10 | 2.0° | 0.5° |
| H2 | C2 | C12 | C19 | 1.3° | 0.0° |
| C5 | C3 | C13 | H3 | 180.0° | 179.7° |
| C5 | C3 | C13 | C4 | 0.1° | 0.3° |
| C3 | C5 | C14 | H5 | 180.0° | 180.0° |
| C3 | C5 | C14 | C6 | 0.2° | 0.0° |
| C5 | C3 | C13 | C21 | 177.6° | 179.7° |
| C3 | C5 | C14 | N35 | 179.0° | 180.0° |
| C3 | C13 | C4 | C6 | 0.3° | 0.5° |
| C3 | C13 | C4 | C21 | 177.7° | 180.0° |
| C3 | C13 | C4 | H4 | 179.7° | 180.0° |
| C13 | C3 | C5 | C14 | 0.4° | 0.0° |
| C13 | C3 | C5 | H5 | 179.6° | 180.0° |
| C3 | C13 | C21 | N38 | 170.7° | 180.0° |
| C3 | C13 | C21 | O41 | 5.6° | 0.0° |
| H3 | C3 | C13 | C4 | 179.9° | 180.0° |
| H3 | C3 | C5 | C14 | 179.6° | 179.7° |
| H3 | C3 | C5 | H5 | 0.4° | 0.3° |
| H3 | C3 | C13 | C21 | 2.4° | 0.0° |
| C6 | C4 | C13 | H4 | 180.0° | 179.5° |
| C4 | C6 | C14 | C5 | 0.2° | 0.2° |
| C4 | C6 | C14 | H6 | 180.0° | 179.6° |
| C6 | C4 | C13 | C21 | 178.0° | 179.5° |
| C4 | C6 | C14 | N35 | 178.5° | 179.7° |
| C13 | C4 | C6 | C14 | 0.5° | 0.4° |
| C13 | C4 | C6 | H6 | 179.5° | 180.0° |
| C4 | C13 | C21 | N38 | 7.1° | 0.0° |
| C4 | C13 | C21 | O41 | 176.7° | 180.0° |
| H4 | C4 | C6 | C14 | 179.6° | 180.0° |
| H4 | C4 | C6 | H6 | 0.5° | 0.5° |
| H4 | C4 | C13 | C21 | 2.0° | 0.1° |
| CL4 | C18 | C9 | C10 | 179.5° | 180.0° |
| CL4 | C18 | C9 | H9 | 0.7° | 0.1° |
| CL4 | C18 | C10 | H10 | 1.6° | 0.2° |
| C5 | C14 | C6 | N35 | 178.7° | 179.9° |
| C5 | C14 | C6 | H6 | 179.8° | 179.8° |
| C5 | C14 | N35 | C26 | 160.5° | 180.0° |
| C5 | C14 | N35 | C27 | 16.6° | 56.2° |
| H5 | C5 | C14 | C6 | 179.8° | 180.0° |
| H5 | C5 | C14 | N35 | 1.0° | 0.1° |
| C6 | C14 | N35 | C26 | 20.8° | 0.0° |
| C6 | C14 | N35 | C27 | 164.7° | 123.8° |
| H6 | C6 | C14 | N35 | 1.5° | 0.2° |
| C15 | C7 | C8 | H7 | 180.0° | 179.7° |
| C15 | C7 | C8 | C17 | 0.3° | 0.3° |
| C15 | C7 | C8 | H8 | 179.7° | 179.7° |
| C7 | C15 | C16 | C11 | 0.3° | 0.1° |
| C7 | C15 | N37 | C16 | 178.8° | 180.0° |
| C7 | C15 | C16 | N39 | 179.0° | 179.7° |
| C7 | C15 | N37 | C33 | 5.2° | 6.1° |
| C7 | C15 | N37 | HN37 | 126.7° | 173.9° |
| C7 | C8 | C17 | H8 | 180.0° | 180.0° |
| C7 | C8 | C17 | C11 | 1.9° | 0.5° |
| C8 | C7 | C15 | N37 | 179.9° | 180.0° |
| C8 | C7 | C15 | C16 | 1.3° | 0.1° |
| C7 | C8 | C17 | S47 | 179.5° | 180.0° |
| H7 | C7 | C8 | C17 | 179.8° | 179.9° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H7 | C7 | C15 | N37 | 0.1° | 0.3° |
| H7 | C7 | C15 | C16 | 178.7° | 179.7° |
| C8 | C17 | C11 | C16 | 2.8° | 0.5° |
| C8 | C17 | C11 | S47 | 177.7° | 179.5° |
| C8 | C17 | C11 | H11 | 177.2° | 180.0° |
| C8 | C17 | S47 | N38 | 91.5° | 90.5° |
| C8 | C17 | S47 | O43 | 152.7° | 23.0° |
| C8 | C17 | S47 | O44 | 24.0° | 156.0° |
| H8 | C8 | C17 | C11 | 178.1° | 179.5° |
| H8 | C8 | C17 | S47 | 0.5° | 0.0° |
| C9 | C18 | C10 | H10 | 178.9° | 179.8° |
| H9 | C9 | C18 | C10 | 179.7° | 179.9° |
| C16 | C11 | C17 | H11 | 180.0° | 179.5° |
| C11 | C16 | C15 | N37 | 179.2° | 179.9° |
| C11 | C16 | C15 | N39 | 179.4° | 179.6° |
| C16 | C11 | C17 | S47 | 179.4° | 180.0° |
| C11 | C16 | N39 | O42 | 177.7° | 142.7° |
| C11 | C16 | N39 | O40 | 2.1° | 37.2° |
| C17 | C11 | C16 | C15 | 1.7° | 0.3° |
| C17 | C11 | C16 | N39 | 178.9° | 180.0° |
| C11 | C17 | S47 | N38 | 90.8° | 90.0° |
| C11 | C17 | S47 | O43 | 25.0° | 156.5° |
| C11 | C17 | S47 | O44 | 153.7° | 23.5° |
| H11 | C11 | C16 | C15 | 178.3° | 179.8° |
| H11 | C11 | C16 | N39 | 1.2° | 0.6° |
| H11 | C11 | C17 | S47 | 0.6° | 0.5° |
| C12 | C19 | C22 | C20 | 178.9° | 179.8° |
| C12 | C19 | C20 | C34 | 2.3° | 0.5° |
| C12 | C19 | C20 | C23 | 176.5° | 179.6° |
| C12 | C19 | C22 | C30 | 170.0° | 163.3° |
| C12 | C19 | C22 | H22 | 69.5° | 76.7° |
| C12 | C19 | C22 | H22A | 49.5° | 43.3° |
| C13 | C21 | N38 | O41 | 176.3° | 180.0° |
| C13 | C21 | N38 | S47 | 168.5° | 180.0° |
| C13 | C21 | N38 | HN38 | 11.5° | 0.0° |
| C14 | N35 | C26 | C28 | 160.4° | 176.8° |
| C14 | N35 | C26 | C27 | 143.1° | 123.9° |
| C14 | N35 | C26 | H26 | 40.6° | 56.8° |
| C14 | N35 | C26 | H26A | 79.9° | 63.2° |
| C14 | N35 | C27 | C29 | 163.5° | 176.9° |
| C14 | N35 | C27 | H27 | 76.3° | 63.1° |
| C14 | N35 | C27 | H27A | 43.3° | 56.9° |
| N37 | C15 | C16 | N39 | 0.2° | 0.3° |
| C15 | N37 | C33 | C24 | 83.4° | 85.4° |
| C15 | N37 | C33 | C25 | 158.4° | 155.0° |
| C15 | N37 | C33 | HN37 | 121.5° | 180.0° |
| C15 | N37 | C33 | H33 | 38.3° | 34.8° |
| C16 | C15 | N37 | C33 | 176.0° | 173.8° |
| C16 | C15 | N37 | HN37 | 54.5° | 6.2° |
| C15 | C16 | N39 | O42 | 1.8° | 37.7° |
| C15 | C16 | N39 | O40 | 178.4° | 142.4° |
| C16 | N39 | O42 | O40 | 179.8° | 179.9° |
| C17 | S47 | N38 | C21 | 60.1° | 65.0° |
| C17 | S47 | N38 | O43 | 116.6° | 113.6° |
| C17 | S47 | N38 | O44 | 114.3° | 113.5° |
| C17 | S47 | N38 | HN38 | 119.9° | 115.0° |
| C17 | S47 | O43 | O44 | 122.6° | 123.0° |
| C22 | C19 | C20 | C34 | 178.9° | 179.4° |
| C22 | C19 | C20 | C23 | 2.2° | 0.5° |
| C19 | C22 | C30 | H22 | 120.5° | 119.9° |
| C19 | C22 | C30 | H22A | 120.5° | 120.1° |
| C19 | C22 | H22 | H22A | 118.6° | 120.0° |
| C19 | C22 | C30 | O45 | 38.5° | 48.1° |
| C19 | C22 | C30 | H30 | 158.8° | 167.7° |
| C19 | C22 | C30 | H30A | 81.7° | 71.6° |
| C19 | C20 | C34 | C23 | 178.9° | 179.9° |
| C20 | C19 | C22 | C30 | 8.9° | 16.8° |
| C20 | C19 | C22 | H22 | 111.6° | 103.1° |
| C20 | C19 | C22 | H22A | 129.4° | 136.9° |
| C19 | C20 | C23 | O45 | 24.8° | 15.6° |
| C19 | C20 | C23 | H23 | 95.6° | 104.6° |
| C19 | C20 | C23 | H23A | 145.2° | 135.7° |
| C19 | C20 | C34 | N36 | 111.8° | 99.3° |
| C19 | C20 | C34 | H34 | 127.2° | 20.7° |
| C19 | C20 | C34 | H34A | 9.2° | 140.7° |
| C34 | C20 | C23 | O45 | 156.2° | 164.4° |
| C34 | C20 | C23 | H23 | 83.4° | 75.5° |
| C34 | C20 | C23 | H23A | 35.9° | 44.2° |
| C20 | C34 | N36 | C28 | 36.9° | 163.7° |
| C20 | C34 | N36 | C29 | 167.0° | 72.5° |
| C20 | C34 | N36 | H34 | 121.0° | 120.0° |
| C20 | C34 | N36 | H34A | 121.0° | 120.0° |
| C20 | C34 | H34 | H34A | 116.7° | 120.0° |
| C20 | C23 | O45 | H23 | 120.4° | 120.2° |
| C20 | C23 | O45 | H23A | 120.4° | 120.2° |
| C20 | C23 | H23 | H23A | 118.9° | 119.8° |
| C20 | C23 | O45 | C30 | 56.1° | 50.2° |
| C23 | C20 | C34 | N36 | 69.3° | 80.8° |
| C23 | C20 | C34 | H34 | 51.8° | 159.3° |
| C23 | C20 | C34 | H34A | 169.7° | 39.3° |
| C21 | N38 | S47 | HN38 | 180.0° | 180.0° |
| C21 | N38 | S47 | O43 | 176.7° | 48.5° |
| C21 | N38 | S47 | O44 | 54.2° | 178.6° |
| O41 | C21 | N38 | S47 | 7.8° | 0.0° |
| O41 | C21 | N38 | HN38 | 172.2° | 180.0° |
| C30 | C22 | H22 | H22A | 118.5° | 120.0° |
| C22 | C30 | O45 | C23 | 63.8° | 68.5° |
| C22 | C30 | O45 | H30 | 120.2° | 119.7° |
| C22 | C30 | O45 | H30A | 120.2° | 119.7° |
| C22 | C30 | H30 | H30A | 119.3° | 120.6° |
| H22 | C22 | C30 | O45 | 82.0° | 71.9° |
| H22 | C22 | C30 | H30 | 38.3° | 47.8° |
| H22 | C22 | C30 | H30A | 157.8° | 168.4° |
| H22A | C22 | C30 | O45 | 159.0° | 168.1° |
| H22A | C22 | C30 | H30 | 80.8° | 72.2° |
| H22A | C22 | C30 | H30A | 38.8° | 48.5° |
| O45 | C23 | H23 | H23A | 118.9° | 119.6° |
| C23 | O45 | C30 | H30 | 175.9° | 171.8° |
| C23 | O45 | C30 | H30A | 56.4° | 51.2° |
| H23 | C23 | O45 | C30 | 64.2° | 69.9° |
| H23A | C23 | O45 | C30 | 176.5° | 170.4° |
| C33 | C24 | C31 | H24 | 120.0° | 120.0° |
| C33 | C24 | C31 | H24A | 120.0° | 120.0° |
| C33 | C24 | H24 | H24A | 120.0° | 120.2° |
| C24 | C33 | C25 | C32 | 50.1° | 57.0° |
| C24 | C33 | C25 | N37 | 119.2° | 119.9° |
| C24 | C33 | C25 | H33 | 120.2° | 119.9° |
| C24 | C33 | C25 | H25 | 70.3° | 62.9° |
| C24 | C33 | C25 | H25A | 170.5° | 176.9° |
| C33 | C24 | C31 | O46 | 64.3° | 57.6° |
| C33 | C24 | C31 | H31 | 175.8° | 177.6° |
| C33 | C24 | C31 | H31A | 55.6° | 62.5° |
| C24 | C33 | N37 | H33 | 121.7° | 120.2° |
| C24 | C33 | N37 | HN37 | 155.1° | 94.6° |
| C31 | C24 | H24 | H24A | 120.0° | 120.1° |
| C31 | C24 | C33 | C25 | 56.6° | 57.0° |
| C24 | C31 | O46 | H31 | 119.9° | 120.0° |
| C24 | C31 | O46 | H31A | 119.9° | 120.0° |
| C24 | C31 | H31 | H31A | 120.3° | 119.9° |
| C24 | C31 | O46 | C32 | 64.4° | 61.1° |
| C31 | C24 | C33 | N37 | 174.4° | 176.8° |
| C31 | C24 | C33 | H33 | 63.5° | 62.9° |
| H24 | C24 | C33 | C25 | 63.4° | 176.9° |
| H24 | C24 | C31 | O46 | 55.7° | 177.5° |
| H24 | C24 | C31 | H31 | 64.2° | 62.4° |
| H24 | C24 | C31 | H31A | 175.6° | 57.5° |
| H24 | C24 | C33 | N37 | 54.4° | 63.2° |
| H24 | C24 | C33 | H33 | 176.5° | 57.1° |
| H24A | C24 | C33 | C25 | 176.6° | 63.0° |
| H24A | C24 | C31 | O46 | 175.7° | 62.4° |
| H24A | C24 | C31 | H31 | 55.8° | 57.6° |
| H24A | C24 | C31 | H31A | 64.4° | 177.6° |
| H24A | C24 | C33 | N37 | 65.6° | 56.9° |
| H24A | C24 | C33 | H33 | 56.6° | 177.2° |
| C32 | C25 | C33 | H25 | 120.4° | 119.9° |
| C32 | C25 | C33 | H25A | 120.4° | 119.9° |
| C32 | C25 | H25 | H25A | 118.8° | 120.2° |
| C25 | C32 | O46 | C31 | 57.7° | 61.2° |
| C25 | C32 | O46 | H32 | 120.4° | 120.0° |
| C25 | C32 | O46 | H32A | 120.4° | 120.0° |
| C25 | C32 | H32 | H32A | 118.9° | 120.0° |
| C32 | C25 | C33 | N37 | 169.3° | 176.8° |
| C32 | C25 | C33 | H33 | 70.1° | 62.9° |
| C33 | C25 | H25 | H25A | 118.8° | 120.2° |
| C33 | C25 | C32 | O46 | 50.5° | 57.6° |
| C33 | C25 | C32 | H32 | 69.9° | 62.4° |
| C33 | C25 | C32 | H32A | 170.8° | 177.6° |
| C25 | C33 | N37 | H33 | 120.0° | 120.2° |
| C25 | C33 | N37 | HN37 | 36.9° | 25.0° |
| H25 | C25 | C32 | O46 | 69.9° | 62.3° |
| H25 | C25 | C32 | H32 | 169.7° | 177.7° |
| H25 | C25 | C32 | H32A | 50.4° | 57.7° |
| H25 | C25 | C33 | N37 | 48.9° | 56.9° |
| H25 | C25 | C33 | H33 | 169.5° | 177.2° |
| H25A | C25 | C32 | O46 | 170.9° | 177.5° |
| H25A | C25 | C32 | H32 | 50.5° | 57.5° |
| H25A | C25 | C32 | H32A | 68.8° | 62.5° |
| H25A | C25 | C33 | N37 | 70.3° | 63.2° |
| H25A | C25 | C33 | H33 | 50.3° | 57.0° |
| C28 | C26 | N35 | H26 | 119.8° | 120.1° |
| C28 | C26 | N35 | H26A | 119.8° | 120.0° |
| C28 | C26 | H26 | H26A | 120.6° | 120.1° |
| C28 | C26 | N35 | C27 | 56.5° | 59.3° |
| C26 | C28 | N36 | H28 | 119.9° | 120.0° |
| C26 | C28 | N36 | H28A | 120.0° | 119.9° |
| C26 | C28 | H28 | H28A | 120.2° | 120.0° |
| C26 | C28 | N36 | C29 | 59.2° | 59.3° |
| C26 | C28 | N36 | C34 | 172.0° | 176.8° |
| N35 | C26 | H26 | H26A | 120.7° | 120.0° |
| C26 | N35 | C27 | C29 | 52.8° | 59.3° |
| C26 | N35 | C27 | H27 | 67.4° | 60.7° |
| C26 | N35 | C27 | H27A | 172.9° | 179.3° |
| N35 | C26 | C28 | N36 | 56.4° | 58.4° |
| N35 | C26 | C28 | H28 | 176.3° | 178.3° |
| N35 | C26 | C28 | H28A | 63.5° | 61.6° |
| H26 | C26 | N35 | C27 | 176.3° | 179.3° |
| H26 | C26 | C28 | N36 | 176.2° | 178.4° |
| H26 | C26 | C28 | H28 | 63.9° | 61.6° |
| H26 | C26 | C28 | H28A | 56.2° | 58.4° |
| H26A | C26 | N35 | C27 | 63.2° | 60.7° |
| H26A | C26 | C28 | N36 | 63.4° | 61.6° |
| H26A | C26 | C28 | H28 | 56.5° | 58.4° |
| H26A | C26 | C28 | H28A | 176.7° | 178.5° |
| C29 | C27 | N35 | H27 | 120.2° | 120.0° |
| C29 | C27 | N35 | H27A | 120.2° | 120.0° |
| C29 | C27 | H27 | H27A | 119.5° | 120.0° |
| C27 | C29 | N36 | C28 | 54.5° | 59.3° |
| C27 | C29 | N36 | H29 | 120.1° | 119.9° |
| C27 | C29 | N36 | H29A | 120.1° | 120.0° |
| C27 | C29 | H29 | H29A | 119.7° | 120.0° |
| C27 | C29 | N36 | C34 | 174.8° | 176.8° |
| N35 | C27 | H27 | H27A | 119.5° | 120.0° |
| N35 | C27 | C29 | N36 | 48.4° | 58.4° |
| N35 | C27 | C29 | H29 | 71.7° | 61.5° |
| N35 | C27 | C29 | H29A | 168.5° | 178.4° |
| H27 | C27 | C29 | N36 | 71.8° | 61.6° |
| H27 | C27 | C29 | H29 | 168.2° | 178.5° |
| H27 | C27 | C29 | H29A | 48.3° | 58.4° |
| H27A | C27 | C29 | N36 | 168.6° | 178.4° |
| H27A | C27 | C29 | H29 | 48.5° | 58.4° |
| H27A | C27 | C29 | H29A | 71.3° | 61.6° |
| N36 | C28 | H28 | H28A | 120.1° | 120.1° |
| C28 | N36 | C29 | C34 | 130.7° | 123.8° |
| C28 | N36 | C29 | H29 | 65.6° | 60.6° |
| C28 | N36 | C29 | H29A | 174.6° | 179.3° |
| C28 | N36 | C34 | H34 | 157.9° | 76.4° |
| C28 | N36 | C34 | H34A | 84.2° | 43.7° |
| H28 | C28 | N36 | C29 | 179.1° | 179.3° |
| H28 | C28 | N36 | C34 | 52.1° | 56.9° |
| H28A | C28 | N36 | C29 | 60.8° | 60.6° |
| H28A | C28 | N36 | C34 | 68.0° | 63.3° |
| N36 | C29 | H29 | H29A | 119.7° | 120.1° |
| C29 | N36 | C34 | H34 | 72.0° | 47.4° |
| C29 | N36 | C34 | H34A | 45.9° | 167.4° |
| H29 | C29 | N36 | C34 | 65.1° | 63.2° |
| H29A | C29 | N36 | C34 | 54.7° | 56.9° |
| O45 | C30 | H30 | H30A | 119.3° | 120.5° |
| O46 | C31 | H31 | H31A | 120.3° | 120.1° |
| C31 | O46 | C32 | H32 | 62.6° | 58.8° |
| C31 | O46 | C32 | H32A | 178.1° | 178.9° |
| H31 | C31 | O46 | C32 | 175.7° | 178.8° |
| H31A | C31 | O46 | C32 | 55.5° | 58.8° |
| O46 | C32 | H32 | H32A | 118.9° | 120.0° |
| H33 | C33 | N37 | HN37 | 83.1° | 145.2° |
| N36 | C34 | H34 | H34A | 116.7° | 120.0° |
| N38 | S47 | O43 | O44 | 124.0° | 122.9° |
| HN38 | N38 | S47 | O43 | 3.3° | 131.5° |
| HN38 | N38 | S47 | O44 | 125.8° | 1.4° |
