PRD_001206
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O43 | S42 | doub | 1.42Å | 1.53Å | |
| C41 | C26 | sing | 1.53Å | 1.55Å | |
| C41 | C25 | sing | 1.53Å | 1.55Å | |
| C26 | S42 | sing | 1.81Å | 1.84Å | |
| S42 | C45 | sing | 1.81Å | 1.78Å | |
| S42 | O44 | doub | 1.42Å | 1.52Å | |
| C27 | C25 | sing | 1.53Å | 1.54Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C30 | C28 | sing | 1.53Å | 1.54Å | |
| C25 | N24 | sing | 1.46Å | 1.48Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| N24 | C22 | sing | 1.35Å | 1.34Å | |
| O23 | C22 | doub | 1.21Å | 1.23Å | |
| C22 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | N16 | sing | 1.46Å | 1.46Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| N16 | C15 | sing | 1.35Å | 1.34Å | |
| C15 | O31 | doub | 1.21Å | 1.23Å | |
| C15 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | N9 | sing | 1.47Å | 1.48Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| N9 | C7 | sing | 1.35Å | 1.35Å | |
| O8 | C7 | doub | 1.22Å | 1.23Å | |
| C7 | O6 | sing | 1.35Å | 1.37Å | |
| O6 | C5 | sing | 1.45Å | 1.42Å | |
| C5 | C4 | sing | 1.51Å | 1.41Å | |
| C4 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C41 | H17 | sing | 1.09Å | 1.10Å | |
| C41 | H18 | sing | 1.09Å | 1.10Å | |
| C45 | H19 | sing | 1.09Å | 1.10Å | |
| C45 | H20 | sing | 1.09Å | 1.10Å | |
| C45 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C30 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| N24 | H31 | sing | 0.97Å | 1.00Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| N16 | H35 | sing | 0.97Å | 1.00Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C11 | H37 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å | |
| C14 | H39 | sing | 1.09Å | 1.10Å | |
| C14 | H40 | sing | 1.09Å | 1.10Å | |
| C14 | H41 | sing | 1.09Å | 1.10Å | |
| N9 | H42 | sing | 0.97Å | 1.00Å | |
| C3 | H43 | sing | 1.08Å | 1.08Å | |
| C2 | H44 | sing | 1.08Å | 1.08Å | |
| C1 | H45 | sing | 1.08Å | 1.08Å | |
| C33 | H46 | sing | 1.08Å | 1.08Å | |
| C32 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O43 | S42 | C26 | 110.9° | 108.6° |
| O43 | S42 | C45 | 108.8° | 108.6° |
| O43 | S42 | O44 | 109.7° | 119.2° |
| C26 | C41 | C25 | 110.6° | 109.5° |
| C41 | C26 | S42 | 113.2° | 109.5° |
| C41 | C26 | H14 | 108.5° | 109.5° |
| C41 | C26 | H15 | 108.5° | 109.4° |
| C26 | C41 | H17 | 109.2° | 109.5° |
| C26 | C41 | H18 | 109.2° | 109.5° |
| C41 | C25 | C27 | 110.4° | 109.5° |
| C41 | C25 | N24 | 108.5° | 109.5° |
| C25 | C41 | H17 | 109.2° | 109.4° |
| C25 | C41 | H18 | 109.2° | 109.5° |
| C41 | C25 | H22 | 108.5° | 109.5° |
| C26 | S42 | C45 | 109.1° | 101.9° |
| C26 | S42 | O44 | 109.3° | 108.6° |
| S42 | C26 | H14 | 108.5° | 109.4° |
| S42 | C26 | H15 | 108.5° | 109.5° |
| C45 | S42 | O44 | 109.0° | 108.6° |
| S42 | C45 | H19 | 109.5° | 109.5° |
| S42 | C45 | H20 | 109.5° | 109.5° |
| S42 | C45 | H21 | 109.4° | 109.4° |
| C25 | C27 | C28 | 112.8° | 109.5° |
| C27 | C25 | N24 | 111.5° | 109.5° |
| C27 | C25 | H22 | 108.5° | 109.4° |
| C25 | C27 | H23 | 108.6° | 109.5° |
| C25 | C27 | H24 | 108.6° | 109.4° |
| C27 | C28 | C30 | 108.9° | 109.5° |
| C27 | C28 | C29 | 111.6° | 109.5° |
| C27 | C28 | H16 | 108.9° | 109.5° |
| C28 | C27 | H23 | 108.6° | 109.5° |
| C28 | C27 | H24 | 108.6° | 109.5° |
| C30 | C28 | C29 | 109.4° | 109.5° |
| C30 | C28 | H16 | 109.0° | 109.5° |
| C28 | C30 | H25 | 109.5° | 109.5° |
| C28 | C30 | H26 | 109.5° | 109.5° |
| C28 | C30 | H27 | 109.5° | 109.4° |
| C25 | N24 | C22 | 121.6° | 120.0° |
| N24 | C25 | H22 | 109.4° | 109.5° |
| C25 | N24 | H31 | 119.2° | 120.0° |
| C29 | C28 | H16 | 109.0° | 109.4° |
| C28 | C29 | H28 | 109.5° | 109.5° |
| C28 | C29 | H29 | 109.5° | 109.5° |
| C28 | C29 | H30 | 109.5° | 109.5° |
| N24 | C22 | O23 | 123.8° | 120.0° |
| N24 | C22 | C17 | 115.7° | 120.0° |
| C22 | N24 | H31 | 119.2° | 120.0° |
| O23 | C22 | C17 | 120.6° | 120.0° |
| C22 | C17 | C18 | 108.9° | 109.5° |
| C22 | C17 | N16 | 108.6° | 109.5° |
| C22 | C17 | H7 | 110.4° | 109.4° |
| C18 | C17 | N16 | 107.0° | 109.5° |
| C17 | C18 | C19 | 114.1° | 109.5° |
| C18 | C17 | H7 | 110.3° | 109.5° |
| C17 | C18 | H32 | 108.3° | 109.5° |
| C17 | C18 | H33 | 108.3° | 109.5° |
| C17 | N16 | C15 | 123.6° | 120.0° |
| N16 | C17 | H7 | 111.5° | 109.5° |
| C17 | N16 | H35 | 118.2° | 120.0° |
| C18 | C19 | C21 | 107.5° | 109.4° |
| C18 | C19 | C20 | 112.8° | 109.5° |
| C19 | C18 | H32 | 108.3° | 109.5° |
| C19 | C18 | H33 | 108.3° | 109.5° |
| C18 | C19 | H34 | 109.3° | 109.4° |
| C21 | C19 | C20 | 108.6° | 109.5° |
| C19 | C21 | H11 | 109.5° | 109.5° |
| C19 | C21 | H12 | 109.5° | 109.4° |
| C19 | C21 | H13 | 109.5° | 109.4° |
| C21 | C19 | H34 | 109.3° | 109.4° |
| C19 | C20 | H8 | 109.5° | 109.5° |
| C19 | C20 | H9 | 109.5° | 109.5° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| C20 | C19 | H34 | 109.3° | 109.6° |
| N16 | C15 | O31 | 125.6° | 120.0° |
| N16 | C15 | C10 | 112.8° | 120.0° |
| C15 | N16 | H35 | 118.2° | 120.0° |
| O31 | C15 | C10 | 121.5° | 120.0° |
| C15 | C10 | C11 | 107.3° | 109.5° |
| C15 | C10 | N9 | 112.2° | 109.4° |
| C15 | C10 | H3 | 108.5° | 109.5° |
| C10 | C11 | C12 | 111.8° | 109.5° |
| C11 | C10 | N9 | 111.1° | 109.4° |
| C11 | C10 | H3 | 108.4° | 109.5° |
| C10 | C11 | H36 | 108.9° | 109.5° |
| C10 | C11 | H37 | 108.9° | 109.4° |
| C11 | C12 | C13 | 108.4° | 109.5° |
| C11 | C12 | C14 | 112.5° | 109.5° |
| C12 | C11 | H36 | 108.9° | 109.5° |
| C12 | C11 | H37 | 108.9° | 109.5° |
| C11 | C12 | H38 | 109.0° | 109.5° |
| C13 | C12 | C14 | 108.7° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.4° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C13 | C12 | H38 | 109.0° | 109.5° |
| C10 | N9 | C7 | 122.2° | 120.0° |
| N9 | C10 | H3 | 109.2° | 109.5° |
| C10 | N9 | H42 | 118.9° | 120.0° |
| C14 | C12 | H38 | 109.1° | 109.4° |
| C12 | C14 | H39 | 109.5° | 109.5° |
| C12 | C14 | H40 | 109.4° | 109.5° |
| C12 | C14 | H41 | 109.4° | 109.5° |
| N9 | C7 | O8 | 120.7° | 120.0° |
| N9 | C7 | O6 | 119.6° | 120.1° |
| C7 | N9 | H42 | 118.9° | 119.9° |
| O8 | C7 | O6 | 119.7° | 120.0° |
| C7 | O6 | C5 | 113.2° | 117.0° |
| O6 | C5 | C4 | 105.4° | 109.5° |
| O6 | C5 | H1 | 110.5° | 109.5° |
| O6 | C5 | H2 | 110.5° | 109.5° |
| C5 | C4 | C32 | 120.5° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.0° |
| C4 | C5 | H1 | 110.5° | 109.5° |
| C4 | C5 | H2 | 110.5° | 109.5° |
| C32 | C4 | C3 | 119.0° | 120.0° |
| C4 | C32 | C33 | 120.3° | 120.0° |
| C4 | C32 | H47 | 119.8° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | H43 | 119.6° | 120.0° |
| C32 | C33 | C1 | 120.3° | 120.0° |
| C32 | C33 | H46 | 119.9° | 120.0° |
| C33 | C32 | H47 | 119.9° | 120.0° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C2 | C3 | H43 | 119.6° | 120.0° |
| C3 | C2 | H44 | 120.1° | 119.9° |
| C33 | C1 | C2 | 119.8° | 120.0° |
| C33 | C1 | H45 | 120.1° | 120.1° |
| C1 | C33 | H46 | 119.8° | 120.0° |
| C1 | C2 | H44 | 120.1° | 120.0° |
| C2 | C1 | H45 | 120.1° | 120.0° |
| H1 | C5 | H2 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.4° | 109.5° |
| H8 | C20 | H9 | 109.4° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.4° |
| H9 | C20 | H10 | 109.4° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H13 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.4° | 109.5° |
| H14 | C26 | H15 | 109.5° | 109.5° |
| H17 | C41 | H18 | 109.4° | 109.5° |
| H19 | C45 | H20 | 109.5° | 109.5° |
| H19 | C45 | H21 | 109.5° | 109.4° |
| H20 | C45 | H21 | 109.5° | 109.5° |
| H23 | C27 | H24 | 109.5° | 109.4° |
| H25 | C30 | H26 | 109.5° | 109.5° |
| H25 | C30 | H27 | 109.5° | 109.5° |
| H26 | C30 | H27 | 109.4° | 109.5° |
| H28 | C29 | H29 | 109.5° | 109.5° |
| H28 | C29 | H30 | 109.5° | 109.4° |
| H29 | C29 | H30 | 109.5° | 109.4° |
| H32 | C18 | H33 | 109.5° | 109.5° |
| H36 | C11 | H37 | 109.4° | 109.4° |
| H39 | C14 | H40 | 109.5° | 109.5° |
| H39 | C14 | H41 | 109.5° | 109.4° |
| H40 | C14 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O43 | S42 | C26 | C41 | 77.0° | 65.5° |
| O43 | S42 | C26 | C45 | 119.8° | 114.5° |
| O43 | S42 | C26 | O44 | 121.1° | 131.0° |
| O43 | S42 | C45 | O44 | 119.6° | 131.0° |
| O43 | S42 | C26 | H14 | 43.5° | 174.5° |
| O43 | S42 | C26 | H15 | 162.4° | 54.5° |
| O43 | S42 | C45 | H19 | 180.0° | 54.5° |
| O43 | S42 | C45 | H20 | 60.0° | 65.5° |
| O43 | S42 | C45 | H21 | 60.0° | 174.5° |
| C26 | C41 | C25 | H17 | 120.2° | 119.9° |
| C26 | C41 | C25 | H18 | 120.2° | 120.1° |
| C41 | C26 | S42 | H14 | 120.6° | 120.0° |
| C41 | C26 | S42 | H15 | 120.6° | 119.9° |
| C41 | C26 | S42 | C45 | 163.1° | 180.0° |
| C41 | C26 | S42 | O44 | 44.1° | 65.5° |
| C26 | C41 | C25 | C27 | 71.0° | 175.0° |
| C26 | C41 | C25 | N24 | 51.5° | 65.0° |
| C41 | C26 | H14 | H15 | 118.3° | 120.0° |
| C26 | C41 | H17 | H18 | 119.5° | 120.0° |
| C26 | C41 | C25 | H22 | 170.2° | 55.0° |
| C25 | C41 | C26 | S42 | 134.6° | 180.0° |
| C41 | C25 | C27 | N24 | 120.7° | 120.0° |
| C41 | C25 | C27 | H22 | 118.7° | 120.0° |
| C41 | C25 | C27 | C28 | 171.4° | 175.0° |
| C41 | C25 | N24 | H22 | 118.2° | 120.0° |
| C41 | C25 | N24 | C22 | 87.8° | 155.0° |
| C25 | C41 | C26 | H14 | 104.9° | 60.0° |
| C25 | C41 | C26 | H15 | 14.0° | 60.1° |
| C25 | C41 | H17 | H18 | 119.5° | 120.0° |
| C41 | C25 | C27 | H23 | 50.9° | 54.9° |
| C41 | C25 | C27 | H24 | 68.2° | 65.0° |
| C41 | C25 | N24 | H31 | 92.2° | 25.0° |
| C26 | S42 | C45 | O44 | 119.2° | 114.5° |
| S42 | C26 | H14 | H15 | 118.3° | 120.0° |
| S42 | C26 | C41 | H17 | 105.2° | 60.0° |
| S42 | C26 | C41 | H18 | 14.4° | 60.0° |
| C26 | S42 | C45 | H19 | 58.8° | 60.0° |
| C26 | S42 | C45 | H20 | 178.8° | 180.0° |
| C26 | S42 | C45 | H21 | 61.2° | 60.0° |
| C45 | S42 | C26 | H14 | 76.3° | 60.0° |
| C45 | S42 | C26 | H15 | 42.6° | 60.0° |
| S42 | C45 | H19 | H20 | 120.0° | 120.1° |
| S42 | C45 | H19 | H21 | 120.0° | 119.9° |
| S42 | C45 | H20 | H21 | 120.0° | 120.0° |
| O44 | S42 | C26 | H14 | 164.6° | 54.5° |
| O44 | S42 | C26 | H15 | 76.5° | 174.6° |
| O44 | S42 | C45 | H19 | 60.4° | 174.5° |
| O44 | S42 | C45 | H20 | 59.6° | 65.5° |
| O44 | S42 | C45 | H21 | 179.6° | 54.5° |
| C25 | C27 | C28 | H23 | 120.5° | 120.0° |
| C25 | C27 | C28 | H24 | 120.5° | 120.0° |
| C25 | C27 | C28 | C30 | 178.3° | 175.0° |
| C27 | C25 | N24 | H22 | 120.0° | 119.9° |
| C25 | C27 | C28 | C29 | 60.8° | 65.0° |
| C27 | C25 | N24 | C22 | 150.4° | 85.0° |
| C25 | C27 | C28 | H16 | 59.6° | 55.0° |
| C27 | C25 | C41 | H17 | 49.2° | 65.1° |
| C27 | C25 | C41 | H18 | 168.9° | 54.9° |
| C25 | C27 | H23 | H24 | 118.5° | 119.9° |
| C27 | C25 | N24 | H31 | 29.6° | 95.0° |
| C27 | C28 | C30 | C29 | 122.2° | 120.0° |
| C27 | C28 | C30 | H16 | 118.7° | 120.0° |
| C28 | C27 | C25 | N24 | 50.7° | 65.0° |
| C27 | C28 | C29 | H16 | 120.3° | 120.0° |
| C28 | C27 | C25 | H22 | 69.9° | 55.0° |
| C28 | C27 | H23 | H24 | 118.5° | 120.0° |
| C27 | C28 | C30 | H25 | 180.0° | 180.0° |
| C27 | C28 | C30 | H26 | 60.0° | 60.0° |
| C27 | C28 | C30 | H27 | 60.0° | 60.0° |
| C27 | C28 | C29 | H28 | 180.0° | 60.0° |
| C27 | C28 | C29 | H29 | 60.0° | 180.0° |
| C27 | C28 | C29 | H30 | 60.0° | 60.0° |
| C30 | C28 | C29 | H16 | 119.1° | 120.0° |
| C30 | C28 | C27 | H23 | 57.9° | 65.0° |
| C30 | C28 | C27 | H24 | 61.2° | 55.0° |
| C28 | C30 | H25 | H26 | 120.0° | 120.0° |
| C28 | C30 | H25 | H27 | 120.0° | 119.9° |
| C28 | C30 | H26 | H27 | 120.0° | 120.0° |
| C30 | C28 | C29 | H28 | 59.4° | 180.0° |
| C30 | C28 | C29 | H29 | 60.6° | 60.0° |
| C30 | C28 | C29 | H30 | 179.4° | 60.0° |
| C25 | N24 | C22 | H31 | 180.0° | 180.0° |
| C25 | N24 | C22 | O23 | 2.0° | 0.0° |
| C25 | N24 | C22 | C17 | 177.6° | 180.0° |
| N24 | C25 | C41 | H17 | 171.7° | 55.0° |
| N24 | C25 | C41 | H18 | 68.7° | 175.0° |
| N24 | C25 | C27 | H23 | 69.8° | 175.0° |
| N24 | C25 | C27 | H24 | 171.2° | 55.0° |
| C29 | C28 | C27 | H23 | 178.7° | 55.0° |
| C29 | C28 | C27 | H24 | 59.7° | 175.0° |
| C29 | C28 | C30 | H25 | 57.8° | 60.0° |
| C29 | C28 | C30 | H26 | 177.8° | 180.0° |
| C29 | C28 | C30 | H27 | 62.2° | 60.0° |
| C28 | C29 | H28 | H29 | 120.0° | 120.0° |
| C28 | C29 | H28 | H30 | 120.0° | 120.0° |
| C28 | C29 | H29 | H30 | 120.0° | 120.0° |
| N24 | C22 | O23 | C17 | 179.6° | 180.0° |
| N24 | C22 | C17 | C18 | 114.3° | 60.0° |
| N24 | C22 | C17 | N16 | 129.5° | 180.0° |
| N24 | C22 | C17 | H7 | 7.0° | 60.0° |
| C22 | N24 | C25 | H22 | 30.3° | 35.0° |
| O23 | C22 | C17 | C18 | 65.3° | 120.0° |
| O23 | C22 | C17 | N16 | 50.9° | 0.0° |
| O23 | C22 | C17 | H7 | 173.4° | 120.0° |
| O23 | C22 | N24 | H31 | 178.0° | 180.0° |
| C22 | C17 | C18 | N16 | 117.2° | 120.0° |
| C22 | C17 | C18 | H7 | 121.4° | 120.0° |
| C22 | C17 | N16 | H7 | 121.9° | 120.0° |
| C22 | C17 | C18 | C19 | 127.1° | 175.0° |
| C22 | C17 | N16 | C15 | 123.1° | 155.0° |
| C17 | C22 | N24 | H31 | 2.4° | 0.0° |
| C22 | C17 | C18 | H32 | 112.2° | 65.0° |
| C22 | C17 | C18 | H33 | 6.4° | 55.0° |
| C22 | C17 | N16 | H35 | 56.9° | 25.0° |
| C18 | C17 | N16 | H7 | 120.7° | 120.0° |
| C17 | C18 | C19 | H32 | 120.7° | 120.0° |
| C17 | C18 | C19 | H33 | 120.7° | 120.0° |
| C17 | C18 | C19 | C21 | 162.5° | 65.0° |
| C17 | C18 | C19 | C20 | 42.8° | 175.0° |
| C18 | C17 | N16 | C15 | 119.5° | 85.0° |
| C17 | C18 | H32 | H33 | 117.9° | 120.0° |
| C17 | C18 | C19 | H34 | 78.9° | 54.9° |
| C18 | C17 | N16 | H35 | 60.5° | 95.0° |
| N16 | C17 | C18 | C19 | 115.7° | 65.0° |
| C17 | N16 | C15 | H35 | 180.0° | 180.0° |
| C17 | N16 | C15 | O31 | 2.5° | 0.0° |
| C17 | N16 | C15 | C10 | 180.0° | 180.0° |
| N16 | C17 | C18 | H32 | 5.0° | 55.0° |
| N16 | C17 | C18 | H33 | 123.6° | 175.0° |
| C18 | C19 | C21 | C20 | 122.3° | 120.0° |
| C18 | C19 | C21 | H34 | 118.5° | 119.9° |
| C18 | C19 | C20 | H34 | 121.7° | 120.0° |
| C19 | C18 | C17 | H7 | 5.7° | 55.0° |
| C18 | C19 | C20 | H8 | 180.0° | 59.9° |
| C18 | C19 | C20 | H9 | 60.0° | 180.0° |
| C18 | C19 | C20 | H10 | 60.0° | 60.0° |
| C18 | C19 | C21 | H11 | 180.0° | 60.0° |
| C18 | C19 | C21 | H12 | 60.0° | 180.0° |
| C18 | C19 | C21 | H13 | 60.0° | 60.0° |
| C19 | C18 | H32 | H33 | 117.9° | 120.0° |
| C21 | C19 | C20 | H34 | 119.2° | 120.0° |
| C21 | C19 | C20 | H8 | 60.9° | 60.0° |
| C21 | C19 | C20 | H9 | 179.1° | 60.0° |
| C21 | C19 | C20 | H10 | 59.1° | 179.9° |
| C19 | C21 | H11 | H12 | 120.0° | 120.0° |
| C19 | C21 | H11 | H13 | 120.0° | 120.0° |
| C19 | C21 | H12 | H13 | 120.0° | 119.9° |
| C21 | C19 | C18 | H32 | 41.8° | 175.0° |
| C21 | C19 | C18 | H33 | 76.8° | 55.0° |
| C19 | C20 | H8 | H9 | 120.0° | 120.1° |
| C19 | C20 | H8 | H10 | 120.0° | 120.0° |
| C19 | C20 | H9 | H10 | 120.0° | 120.0° |
| C20 | C19 | C21 | H11 | 57.7° | 180.0° |
| C20 | C19 | C21 | H12 | 62.4° | 60.0° |
| C20 | C19 | C21 | H13 | 177.7° | 60.0° |
| C20 | C19 | C18 | H32 | 77.9° | 55.0° |
| C20 | C19 | C18 | H33 | 163.5° | 65.0° |
| N16 | C15 | O31 | C10 | 177.3° | 179.9° |
| N16 | C15 | C10 | C11 | 94.8° | 60.0° |
| N16 | C15 | C10 | N9 | 142.8° | 180.0° |
| N16 | C15 | C10 | H3 | 22.1° | 60.0° |
| C15 | N16 | C17 | H7 | 1.3° | 35.0° |
| O31 | C15 | C10 | C11 | 82.7° | 120.0° |
| O31 | C15 | C10 | N9 | 39.6° | 0.0° |
| O31 | C15 | C10 | H3 | 160.3° | 120.0° |
| O31 | C15 | N16 | H35 | 177.5° | 180.0° |
| C15 | C10 | C11 | N9 | 123.0° | 120.0° |
| C15 | C10 | C11 | H3 | 117.0° | 120.0° |
| C15 | C10 | C11 | C12 | 168.1° | 175.0° |
| C15 | C10 | N9 | H3 | 120.3° | 120.0° |
| C15 | C10 | N9 | C7 | 76.3° | 155.0° |
| C10 | C15 | N16 | H35 | 0.1° | 0.0° |
| C15 | C10 | C11 | H36 | 71.6° | 65.0° |
| C15 | C10 | C11 | H37 | 47.7° | 55.0° |
| C15 | C10 | N9 | H42 | 103.7° | 25.0° |
| C10 | C11 | C12 | H36 | 120.4° | 120.0° |
| C10 | C11 | C12 | H37 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 171.9° | 175.0° |
| C11 | C10 | N9 | H3 | 119.5° | 120.0° |
| C10 | C11 | C12 | C14 | 51.6° | 65.0° |
| C11 | C10 | N9 | C7 | 163.6° | 85.0° |
| C10 | C11 | H36 | H37 | 118.9° | 119.9° |
| C10 | C11 | C12 | H38 | 69.5° | 55.0° |
| C11 | C10 | N9 | H42 | 16.4° | 95.0° |
| C11 | C12 | C13 | C14 | 122.6° | 120.0° |
| C11 | C12 | C13 | H38 | 118.6° | 120.0° |
| C12 | C11 | C10 | N9 | 68.9° | 65.0° |
| C11 | C12 | C14 | H38 | 121.1° | 120.0° |
| C12 | C11 | C10 | H3 | 51.1° | 55.0° |
| C11 | C12 | C13 | H4 | 180.0° | 60.0° |
| C11 | C12 | C13 | H5 | 60.0° | 180.0° |
| C11 | C12 | C13 | H6 | 60.0° | 60.0° |
| C12 | C11 | H36 | H37 | 118.9° | 120.0° |
| C11 | C12 | C14 | H39 | 180.0° | 180.0° |
| C11 | C12 | C14 | H40 | 60.0° | 60.0° |
| C11 | C12 | C14 | H41 | 60.0° | 60.0° |
| C13 | C12 | C14 | H38 | 118.8° | 120.0° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H6 | 120.0° | 120.0° |
| C12 | C13 | H5 | H6 | 120.0° | 120.1° |
| C13 | C12 | C11 | H36 | 67.7° | 55.0° |
| C13 | C12 | C11 | H37 | 51.6° | 65.0° |
| C13 | C12 | C14 | H39 | 59.9° | 60.0° |
| C13 | C12 | C14 | H40 | 60.1° | 60.0° |
| C13 | C12 | C14 | H41 | 179.9° | 179.9° |
| C10 | N9 | C7 | H42 | 180.0° | 180.0° |
| C10 | N9 | C7 | O8 | 1.4° | 0.2° |
| C10 | N9 | C7 | O6 | 177.7° | 180.0° |
| N9 | C10 | C11 | H36 | 51.4° | 55.0° |
| N9 | C10 | C11 | H37 | 170.7° | 175.0° |
| C14 | C12 | C13 | H4 | 57.4° | 60.0° |
| C14 | C12 | C13 | H5 | 177.4° | 60.0° |
| C14 | C12 | C13 | H6 | 62.6° | 180.0° |
| C14 | C12 | C11 | H36 | 172.0° | 175.0° |
| C14 | C12 | C11 | H37 | 68.7° | 55.0° |
| C12 | C14 | H39 | H40 | 120.0° | 120.0° |
| C12 | C14 | H39 | H41 | 120.0° | 120.0° |
| C12 | C14 | H40 | H41 | 120.0° | 120.0° |
| N9 | C7 | O8 | O6 | 179.1° | 179.8° |
| N9 | C7 | O6 | C5 | 120.5° | 179.8° |
| C7 | N9 | C10 | H3 | 44.0° | 35.0° |
| O8 | C7 | O6 | C5 | 60.4° | 0.0° |
| O8 | C7 | N9 | H42 | 178.6° | 179.7° |
| C7 | O6 | C5 | C4 | 178.5° | 180.0° |
| C7 | O6 | C5 | H1 | 59.1° | 60.0° |
| C7 | O6 | C5 | H2 | 62.1° | 60.0° |
| O6 | C7 | N9 | H42 | 2.3° | 0.1° |
| O6 | C5 | C4 | H1 | 119.4° | 120.0° |
| O6 | C5 | C4 | H2 | 119.4° | 120.0° |
| O6 | C5 | C4 | C32 | 118.9° | 90.0° |
| O6 | C5 | C4 | C3 | 61.2° | 90.3° |
| O6 | C5 | H1 | H2 | 121.9° | 120.0° |
| C5 | C4 | C32 | C3 | 179.9° | 179.7° |
| C5 | C4 | C32 | C33 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 180.0° | 179.8° |
| C4 | C5 | H1 | H2 | 121.9° | 120.0° |
| C5 | C4 | C3 | H43 | 0.0° | 0.0° |
| C5 | C4 | C32 | H47 | 0.0° | 0.0° |
| C4 | C32 | C33 | H47 | 180.0° | 180.0° |
| C32 | C4 | C3 | C2 | 0.2° | 0.5° |
| C4 | C32 | C33 | C1 | 0.1° | 0.0° |
| C32 | C4 | C5 | H1 | 121.7° | 30.0° |
| C32 | C4 | C5 | H2 | 0.5° | 150.0° |
| C32 | C4 | C3 | H43 | 179.9° | 179.7° |
| C4 | C32 | C33 | H46 | 179.9° | 179.9° |
| C3 | C4 | C32 | C33 | 0.2° | 0.3° |
| C4 | C3 | C2 | H43 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.0° | 0.4° |
| C3 | C4 | C5 | H1 | 58.1° | 149.7° |
| C3 | C4 | C5 | H2 | 179.4° | 29.8° |
| C4 | C3 | C2 | H44 | 180.0° | 179.7° |
| C3 | C4 | C32 | H47 | 179.8° | 179.7° |
| C32 | C33 | C1 | H46 | 180.0° | 179.9° |
| C32 | C33 | C1 | C2 | 0.1° | 0.1° |
| C32 | C33 | C1 | H45 | 180.0° | 180.0° |
| C3 | C2 | C1 | C33 | 0.1° | 0.1° |
| C3 | C2 | C1 | H44 | 180.0° | 179.9° |
| C3 | C2 | C1 | H45 | 180.0° | 179.8° |
| C33 | C1 | C2 | H45 | 180.0° | 179.9° |
| C33 | C1 | C2 | H44 | 179.9° | 180.0° |
| C1 | C33 | C32 | H47 | 180.0° | 180.0° |
| C1 | C2 | C3 | H43 | 180.0° | 179.8° |
| C2 | C1 | C33 | H46 | 179.9° | 180.0° |
| H3 | C10 | C11 | H36 | 171.4° | 175.0° |
| H3 | C10 | C11 | H37 | 69.3° | 65.0° |
| H3 | C10 | N9 | H42 | 136.0° | 145.0° |
| H4 | C13 | H5 | H6 | 120.0° | 120.0° |
| H4 | C13 | C12 | H38 | 61.4° | 179.9° |
| H5 | C13 | C12 | H38 | 58.6° | 60.0° |
| H6 | C13 | C12 | H38 | 178.6° | 60.1° |
| H7 | C17 | C18 | H32 | 126.4° | 175.0° |
| H7 | C17 | C18 | H33 | 115.0° | 65.0° |
| H7 | C17 | N16 | H35 | 178.8° | 145.0° |
| H8 | C20 | H9 | H10 | 119.9° | 119.9° |
| H8 | C20 | C19 | H34 | 58.3° | 179.9° |
| H9 | C20 | C19 | H34 | 61.8° | 60.0° |
| H10 | C20 | C19 | H34 | 178.3° | 60.0° |
| H11 | C21 | H12 | H13 | 120.0° | 120.1° |
| H11 | C21 | C19 | H34 | 61.4° | 59.9° |
| H12 | C21 | C19 | H34 | 178.5° | 60.1° |
| H13 | C21 | C19 | H34 | 58.6° | 179.9° |
| H14 | C26 | C41 | H17 | 15.3° | 59.9° |
| H14 | C26 | C41 | H18 | 134.9° | 179.9° |
| H15 | C26 | C41 | H17 | 134.2° | 180.0° |
| H15 | C26 | C41 | H18 | 106.1° | 60.0° |
| H16 | C28 | C27 | H23 | 60.9° | 175.0° |
| H16 | C28 | C27 | H24 | 179.9° | 65.0° |
| H16 | C28 | C30 | H25 | 61.3° | 60.0° |
| H16 | C28 | C30 | H26 | 58.7° | 60.0° |
| H16 | C28 | C30 | H27 | 178.7° | 180.0° |
| H16 | C28 | C29 | H28 | 59.7° | 60.0° |
| H16 | C28 | C29 | H29 | 179.7° | 60.0° |
| H16 | C28 | C29 | H30 | 60.3° | 180.0° |
| H17 | C41 | C25 | H22 | 69.6° | 175.0° |
| H18 | C41 | C25 | H22 | 50.1° | 65.0° |
| H19 | C45 | H20 | H21 | 120.0° | 120.0° |
| H22 | C25 | C27 | H23 | 169.6° | 65.1° |
| H22 | C25 | C27 | H24 | 50.6° | 175.0° |
| H22 | C25 | N24 | H31 | 149.7° | 145.0° |
| H25 | C30 | H26 | H27 | 120.0° | 120.0° |
| H28 | C29 | H29 | H30 | 120.0° | 119.9° |
| H32 | C18 | C19 | H34 | 160.4° | 65.1° |
| H33 | C18 | C19 | H34 | 41.8° | 174.9° |
| H36 | C11 | C12 | H38 | 50.9° | 65.1° |
| H37 | C11 | C12 | H38 | 170.2° | 175.0° |
| H38 | C12 | C14 | H39 | 58.9° | 60.0° |
| H38 | C12 | C14 | H40 | 178.9° | 180.0° |
| H38 | C12 | C14 | H41 | 61.1° | 60.0° |
| H39 | C14 | H40 | H41 | 120.0° | 120.0° |
| H43 | C3 | C2 | H44 | 0.0° | 0.1° |
| H44 | C2 | C1 | H45 | 0.1° | 0.0° |
| H45 | C1 | C33 | H46 | 0.0° | 0.1° |
| H46 | C33 | C32 | H47 | 0.0° | 0.1° |
