MG3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C15 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.53Å | 1.57Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | N17 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| N17 | C18 | sing | 1.47Å | 1.49Å | |
| C18 | C19 | sing | 1.51Å | 1.57Å | |
| C11 | O49 | doub | 1.21Å | 1.18Å | |
| C11 | N10 | sing | 1.36Å | 1.48Å | |
| C19 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| S25 | C20 | sing | 1.76Å | 1.84Å | |
| S25 | C26 | sing | 1.76Å | 1.84Å | |
| N10 | C04 | sing | 1.48Å | 1.45Å | |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| O50 | C03 | doub | 1.21Å | 1.19Å | |
| C20 | N21 | doub | 1.32Å | 1.33Å | Aromatic |
| C34 | N35 | sing | 1.48Å | 1.48Å | |
| C34 | C27 | sing | 1.51Å | 1.54Å | |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| N35 | C36 | sing | 1.36Å | 1.49Å | |
| C03 | C04 | sing | 1.51Å | 1.54Å | |
| C03 | N02 | sing | 1.37Å | 1.51Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| CL33 | C32 | sing | 1.74Å | 1.79Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.57Å | |
| C06 | C07 | sing | 1.53Å | 1.56Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| N21 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
| C01 | N02 | sing | 1.46Å | 1.46Å | |
| N02 | C37 | sing | 1.48Å | 1.47Å | |
| C07 | C08 | sing | 1.53Å | 1.56Å | |
| C36 | C37 | sing | 1.51Å | 1.53Å | |
| C36 | O48 | doub | 1.21Å | 1.18Å | |
| C28 | CL29 | sing | 1.74Å | 1.78Å | |
| C28 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C08 | N09 | sing | 1.47Å | 1.47Å | |
| C38 | C39 | sing | 1.51Å | 1.57Å | |
| C39 | C40 | doub | 1.34Å | 1.39Å | Aromatic |
| C39 | C47 | sing | 1.46Å | 1.44Å | Aromatic |
| C40 | N41 | sing | 1.37Å | 1.35Å | Aromatic |
| C46 | C47 | doub | 1.40Å | 1.42Å | Aromatic |
| C46 | C45 | sing | 1.37Å | 1.41Å | Aromatic |
| C47 | C42 | sing | 1.41Å | 1.37Å | Aromatic |
| N41 | C42 | sing | 1.38Å | 1.38Å | Aromatic |
| C45 | C44 | doub | 1.39Å | 1.40Å | Aromatic |
| C42 | C43 | doub | 1.39Å | 1.43Å | Aromatic |
| C44 | C43 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C30 | H25 | sing | 1.08Å | 1.08Å | |
| C31 | H26 | sing | 1.08Å | 1.08Å | |
| C34 | H27 | sing | 1.09Å | 1.10Å | |
| C34 | H28 | sing | 1.09Å | 1.10Å | |
| C37 | H29 | sing | 1.09Å | 1.10Å | |
| C38 | H30 | sing | 1.09Å | 1.10Å | |
| C38 | H31 | sing | 1.09Å | 1.10Å | |
| C40 | H32 | sing | 1.08Å | 1.08Å | |
| C43 | H33 | sing | 1.08Å | 1.08Å | |
| C44 | H34 | sing | 1.08Å | 1.08Å | |
| C45 | H35 | sing | 1.08Å | 1.08Å | |
| C46 | H36 | sing | 1.08Å | 1.08Å | |
| N09 | H37 | sing | 1.01Å | 1.00Å | |
| N09 | H38 | sing | 1.01Å | 1.00Å | |
| N10 | H40 | sing | 0.97Å | 1.00Å | |
| N16 | H41 | sing | 1.01Å | 1.00Å | |
| N16 | H42 | sing | 1.01Å | 1.00Å | |
| N17 | H44 | sing | 1.01Å | 1.00Å | |
| N35 | H46 | sing | 0.97Å | 1.00Å | |
| N41 | H47 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C15 | C14 | 110.2° | 109.5° |
| N16 | C15 | H18 | 109.3° | 109.5° |
| N16 | C15 | H19 | 109.3° | 109.5° |
| C15 | N16 | H41 | 109.5° | 111.0° |
| C15 | N16 | H42 | 109.5° | 111.0° |
| C15 | C14 | C13 | 113.9° | 109.5° |
| C15 | C14 | H16 | 108.4° | 109.4° |
| C15 | C14 | H17 | 108.4° | 109.5° |
| C14 | C15 | H18 | 109.3° | 109.4° |
| C14 | C15 | H19 | 109.3° | 109.5° |
| C14 | C13 | C12 | 113.5° | 109.4° |
| C14 | C13 | H14 | 108.4° | 109.5° |
| C14 | C13 | H15 | 108.4° | 109.4° |
| C13 | C14 | H16 | 108.3° | 109.5° |
| C13 | C14 | H17 | 108.3° | 109.5° |
| C13 | C12 | N17 | 109.9° | 109.5° |
| C13 | C12 | C11 | 109.8° | 109.5° |
| C13 | C12 | H13 | 109.2° | 109.5° |
| C12 | C13 | H14 | 108.5° | 109.5° |
| C12 | C13 | H15 | 108.5° | 109.5° |
| N17 | C12 | C11 | 108.3° | 109.5° |
| C12 | N17 | C18 | 110.5° | 110.9° |
| N17 | C12 | H13 | 110.3° | 109.4° |
| C12 | N17 | H44 | 109.2° | 111.0° |
| C12 | C11 | O49 | 119.6° | 120.6° |
| C12 | C11 | N10 | 119.5° | 118.9° |
| C11 | C12 | H13 | 109.2° | 109.5° |
| N17 | C18 | C19 | 110.5° | 109.6° |
| N17 | C18 | H20 | 109.2° | 109.4° |
| N17 | C18 | H21 | 109.2° | 109.4° |
| C18 | N17 | H44 | 109.2° | 111.0° |
| C18 | C19 | C24 | 120.1° | 120.4° |
| C18 | C19 | C20 | 121.0° | 120.5° |
| C19 | C18 | H20 | 109.2° | 109.5° |
| C19 | C18 | H21 | 109.2° | 109.5° |
| O49 | C11 | N10 | 120.9° | 120.5° |
| C11 | N10 | C04 | 121.9° | 116.1° |
| C11 | N10 | H40 | 119.0° | 122.0° |
| C24 | C19 | C20 | 118.9° | 119.1° |
| C19 | C24 | C23 | 118.3° | 118.5° |
| C19 | C24 | H24 | 120.9° | 120.8° |
| C19 | C20 | S25 | 119.9° | 119.7° |
| C19 | C20 | N21 | 121.3° | 120.6° |
| C20 | S25 | C26 | 110.4° | 103.0° |
| S25 | C20 | N21 | 118.8° | 119.7° |
| S25 | C26 | C27 | 121.6° | 120.0° |
| S25 | C26 | C32 | 118.4° | 120.1° |
| N10 | C04 | C03 | 112.1° | 108.7° |
| N10 | C04 | C05 | 109.0° | 109.7° |
| N10 | C04 | H4 | 109.1° | 109.7° |
| C04 | N10 | H40 | 119.0° | 121.9° |
| C24 | C23 | C22 | 119.2° | 119.4° |
| C24 | C23 | H23 | 120.4° | 120.3° |
| C23 | C24 | H24 | 120.8° | 120.7° |
| O50 | C03 | C04 | 120.7° | 120.7° |
| O50 | C03 | N02 | 120.6° | 120.7° |
| C20 | N21 | C22 | 121.0° | 121.6° |
| N35 | C34 | C27 | 112.8° | 109.3° |
| C34 | N35 | C36 | 121.0° | 115.8° |
| N35 | C34 | H27 | 108.6° | 109.5° |
| N35 | C34 | H28 | 108.6° | 109.5° |
| C34 | N35 | H46 | 119.5° | 122.2° |
| C34 | C27 | C26 | 120.3° | 120.1° |
| C34 | C27 | C28 | 120.0° | 120.0° |
| C27 | C34 | H27 | 108.6° | 109.5° |
| C27 | C34 | H28 | 108.7° | 109.6° |
| C27 | C26 | C32 | 119.9° | 119.9° |
| C26 | C27 | C28 | 119.7° | 119.9° |
| C26 | C32 | CL33 | 119.6° | 120.0° |
| C26 | C32 | C31 | 120.2° | 119.9° |
| N35 | C36 | C37 | 120.2° | 119.5° |
| N35 | C36 | O48 | 120.3° | 120.3° |
| C36 | N35 | H46 | 119.5° | 122.0° |
| C04 | C03 | N02 | 118.7° | 118.6° |
| C03 | C04 | C05 | 110.3° | 109.6° |
| C03 | C04 | H4 | 108.0° | 109.6° |
| C03 | N02 | C01 | 120.3° | 122.8° |
| C03 | N02 | C37 | 119.3° | 114.4° |
| C04 | C05 | C06 | 111.4° | 109.5° |
| C05 | C04 | H4 | 108.2° | 109.6° |
| C04 | C05 | H5 | 109.0° | 109.4° |
| C04 | C05 | H6 | 109.0° | 109.5° |
| CL33 | C32 | C31 | 120.1° | 120.1° |
| C27 | C28 | CL29 | 120.7° | 120.0° |
| C27 | C28 | C30 | 120.1° | 120.1° |
| C05 | C06 | C07 | 112.4° | 109.5° |
| C06 | C05 | H5 | 109.0° | 109.5° |
| C06 | C05 | H6 | 109.0° | 109.5° |
| C05 | C06 | H7 | 108.7° | 109.5° |
| C05 | C06 | H8 | 108.7° | 109.4° |
| C06 | C07 | C08 | 111.1° | 109.5° |
| C07 | C06 | H7 | 108.7° | 109.5° |
| C07 | C06 | H8 | 108.7° | 109.4° |
| C06 | C07 | H9 | 109.0° | 109.5° |
| C06 | C07 | H10 | 109.1° | 109.4° |
| C23 | C22 | N21 | 121.3° | 120.8° |
| C23 | C22 | H22 | 119.4° | 119.6° |
| C22 | C23 | H23 | 120.4° | 120.3° |
| C32 | C31 | C30 | 120.0° | 120.1° |
| C32 | C31 | H26 | 120.0° | 120.0° |
| N21 | C22 | H22 | 119.4° | 119.6° |
| C01 | N02 | C37 | 120.3° | 122.8° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C37 | C36 | 110.6° | 107.9° |
| N02 | C37 | C38 | 108.8° | 109.8° |
| N02 | C37 | H29 | 110.0° | 109.7° |
| C07 | C08 | N09 | 110.6° | 109.5° |
| C08 | C07 | H9 | 109.1° | 109.5° |
| C08 | C07 | H10 | 109.0° | 109.4° |
| C07 | C08 | H11 | 109.2° | 109.5° |
| C07 | C08 | H12 | 109.2° | 109.4° |
| C37 | C36 | O48 | 119.5° | 120.2° |
| C36 | C37 | C38 | 109.3° | 109.8° |
| C36 | C37 | H29 | 109.1° | 109.7° |
| CL29 | C28 | C30 | 119.2° | 120.0° |
| C28 | C30 | C31 | 120.1° | 120.1° |
| C28 | C30 | H25 | 119.9° | 119.9° |
| C31 | C30 | H25 | 119.9° | 119.9° |
| C30 | C31 | H26 | 120.0° | 119.9° |
| C37 | C38 | C39 | 111.4° | 109.5° |
| C38 | C37 | H29 | 109.0° | 109.8° |
| C37 | C38 | H30 | 109.0° | 109.4° |
| C37 | C38 | H31 | 109.0° | 109.5° |
| N09 | C08 | H11 | 109.2° | 109.5° |
| N09 | C08 | H12 | 109.2° | 109.5° |
| C08 | N09 | H37 | 109.5° | 111.0° |
| C08 | N09 | H38 | 109.5° | 111.0° |
| C38 | C39 | C40 | 126.2° | 126.5° |
| C38 | C39 | C47 | 126.0° | 126.4° |
| C39 | C38 | H30 | 109.0° | 109.5° |
| C39 | C38 | H31 | 109.0° | 109.5° |
| C40 | C39 | C47 | 107.8° | 107.0° |
| C39 | C40 | N41 | 107.9° | 109.9° |
| C39 | C40 | H32 | 126.1° | 125.1° |
| C39 | C47 | C46 | 134.2° | 134.1° |
| C39 | C47 | C42 | 105.7° | 106.0° |
| C40 | N41 | C42 | 109.5° | 109.9° |
| N41 | C40 | H32 | 126.1° | 125.0° |
| C40 | N41 | H47 | 125.3° | 125.1° |
| C47 | C46 | C45 | 119.9° | 119.8° |
| C46 | C47 | C42 | 120.2° | 119.9° |
| C47 | C46 | H36 | 120.1° | 120.1° |
| C46 | C45 | C44 | 120.0° | 120.6° |
| C46 | C45 | H35 | 120.0° | 119.7° |
| C45 | C46 | H36 | 120.1° | 120.1° |
| C47 | C42 | N41 | 109.1° | 107.2° |
| C47 | C42 | C43 | 119.9° | 119.3° |
| N41 | C42 | C43 | 130.9° | 133.5° |
| C42 | N41 | H47 | 125.3° | 125.1° |
| C45 | C44 | C43 | 120.1° | 120.7° |
| C45 | C44 | H34 | 120.0° | 119.6° |
| C44 | C45 | H35 | 120.0° | 119.8° |
| C42 | C43 | C44 | 119.9° | 119.8° |
| C42 | C43 | H33 | 120.0° | 120.1° |
| C44 | C43 | H33 | 120.0° | 120.1° |
| C43 | C44 | H34 | 119.9° | 119.7° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.5° | 109.5° |
| H9 | C07 | H10 | 109.5° | 109.4° |
| H11 | C08 | H12 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.4° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.4° |
| H27 | C34 | H28 | 109.4° | 109.5° |
| H30 | C38 | H31 | 109.4° | 109.4° |
| H37 | N09 | H38 | 109.4° | 111.0° |
| H41 | N16 | H42 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C15 | C14 | H18 | 120.1° | 120.0° |
| N16 | C15 | C14 | H19 | 120.1° | 120.0° |
| N16 | C15 | C14 | C13 | 178.3° | 180.0° |
| N16 | C15 | C14 | H16 | 57.6° | 60.0° |
| N16 | C15 | C14 | H17 | 61.1° | 60.0° |
| N16 | C15 | H18 | H19 | 119.6° | 120.0° |
| C15 | N16 | H41 | H42 | 120.0° | 123.9° |
| C15 | C14 | C13 | H16 | 120.7° | 119.9° |
| C15 | C14 | C13 | H17 | 120.7° | 120.0° |
| C15 | C14 | C13 | C12 | 2.7° | 180.0° |
| C15 | C14 | C13 | H14 | 117.9° | 60.0° |
| C15 | C14 | C13 | H15 | 123.4° | 60.0° |
| C15 | C14 | H16 | H17 | 118.0° | 120.0° |
| C14 | C15 | H18 | H19 | 119.7° | 120.0° |
| C14 | C15 | N16 | H41 | 180.0° | 56.0° |
| C14 | C15 | N16 | H42 | 60.0° | 180.0° |
| C14 | C13 | C12 | H14 | 120.6° | 120.0° |
| C14 | C13 | C12 | H15 | 120.6° | 119.9° |
| C14 | C13 | C12 | N17 | 148.4° | 65.0° |
| C14 | C13 | C12 | C11 | 92.5° | 174.9° |
| C14 | C13 | C12 | H13 | 27.2° | 54.9° |
| C14 | C13 | H14 | H15 | 118.1° | 120.0° |
| C13 | C14 | H16 | H17 | 117.9° | 120.1° |
| C13 | C14 | C15 | H18 | 61.6° | 60.0° |
| C13 | C14 | C15 | H19 | 58.2° | 60.0° |
| C13 | C12 | N17 | C11 | 120.0° | 120.0° |
| C13 | C12 | N17 | H13 | 120.5° | 120.0° |
| C13 | C12 | C11 | H13 | 119.8° | 120.1° |
| C13 | C12 | N17 | C18 | 63.4° | 173.6° |
| C13 | C12 | C11 | O49 | 16.7° | 129.9° |
| C13 | C12 | C11 | N10 | 163.8° | 50.0° |
| C12 | C13 | H14 | H15 | 118.2° | 120.0° |
| C12 | C13 | C14 | H16 | 123.4° | 60.0° |
| C12 | C13 | C14 | H17 | 117.9° | 60.1° |
| C13 | C12 | N17 | H44 | 56.7° | 62.5° |
| N17 | C12 | C11 | H13 | 120.1° | 119.9° |
| C12 | N17 | C18 | H44 | 120.1° | 123.9° |
| C12 | N17 | C18 | C19 | 104.7° | 178.6° |
| N17 | C12 | C11 | O49 | 103.4° | 9.9° |
| N17 | C12 | C11 | N10 | 76.1° | 170.1° |
| N17 | C12 | C13 | H14 | 91.0° | 55.0° |
| N17 | C12 | C13 | H15 | 27.8° | 175.1° |
| C12 | N17 | C18 | H20 | 15.4° | 58.6° |
| C12 | N17 | C18 | H21 | 135.1° | 61.3° |
| C11 | C12 | N17 | C18 | 56.6° | 66.3° |
| C12 | C11 | O49 | N10 | 179.5° | 179.9° |
| C12 | C11 | N10 | C04 | 179.1° | 179.3° |
| C11 | C12 | C13 | H14 | 28.1° | 65.0° |
| C11 | C12 | C13 | H15 | 146.9° | 55.0° |
| C12 | C11 | N10 | H40 | 1.0° | 0.7° |
| C11 | C12 | N17 | H44 | 176.7° | 57.5° |
| N17 | C18 | C19 | H20 | 120.2° | 120.0° |
| N17 | C18 | C19 | H21 | 120.1° | 120.0° |
| N17 | C18 | C19 | C24 | 10.1° | 101.2° |
| N17 | C18 | C19 | C20 | 169.6° | 79.2° |
| C18 | N17 | C12 | H13 | 176.1° | 53.6° |
| N17 | C18 | H20 | H21 | 119.5° | 119.8° |
| C18 | C19 | C24 | C20 | 179.7° | 179.6° |
| C18 | C19 | C20 | S25 | 0.5° | 0.1° |
| C18 | C19 | C24 | C23 | 179.7° | 180.0° |
| C18 | C19 | C20 | N21 | 180.0° | 179.8° |
| C19 | C18 | H20 | H21 | 119.5° | 120.0° |
| C18 | C19 | C24 | H24 | 0.2° | 0.1° |
| C19 | C18 | N17 | H44 | 135.2° | 54.8° |
| O49 | C11 | N10 | C04 | 0.4° | 0.6° |
| O49 | C11 | C12 | H13 | 136.5° | 110.1° |
| O49 | C11 | N10 | H40 | 179.6° | 179.4° |
| C11 | N10 | C04 | H40 | 180.0° | 180.0° |
| C11 | N10 | C04 | C03 | 50.2° | 45.9° |
| C11 | N10 | C04 | C05 | 172.6° | 165.7° |
| C11 | N10 | C04 | H4 | 69.5° | 73.9° |
| N10 | C11 | C12 | H13 | 44.1° | 70.0° |
| C24 | C19 | C20 | S25 | 179.8° | 179.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.9° |
| C24 | C19 | C20 | N21 | 0.3° | 0.6° |
| C19 | C24 | C23 | C22 | 0.1° | 0.0° |
| C24 | C19 | C18 | H20 | 130.3° | 138.8° |
| C24 | C19 | C18 | H21 | 110.0° | 18.9° |
| C19 | C24 | C23 | H23 | 179.9° | 179.9° |
| C19 | C20 | S25 | N21 | 179.5° | 179.9° |
| C19 | C20 | S25 | C26 | 156.1° | 171.7° |
| C20 | C19 | C24 | C23 | 0.0° | 0.4° |
| C19 | C20 | N21 | C22 | 0.4° | 0.5° |
| C20 | C19 | C18 | H20 | 49.4° | 40.8° |
| C20 | C19 | C18 | H21 | 70.3° | 160.7° |
| C20 | C19 | C24 | H24 | 180.0° | 179.7° |
| C20 | S25 | C26 | C27 | 91.6° | 141.6° |
| C20 | S25 | C26 | C32 | 87.1° | 38.4° |
| S25 | C20 | N21 | C22 | 179.9° | 179.6° |
| C26 | S25 | C20 | N21 | 24.4° | 8.4° |
| S25 | C26 | C27 | C34 | 1.5° | 0.5° |
| S25 | C26 | C27 | C32 | 178.7° | 180.0° |
| S25 | C26 | C32 | CL33 | 0.5° | 0.1° |
| S25 | C26 | C27 | C28 | 179.7° | 179.8° |
| S25 | C26 | C32 | C31 | 179.9° | 179.9° |
| N10 | C04 | C03 | O50 | 51.1° | 2.8° |
| N10 | C04 | C03 | C05 | 121.7° | 119.8° |
| N10 | C04 | C03 | H4 | 120.3° | 119.8° |
| N10 | C04 | C03 | N02 | 128.5° | 176.9° |
| N10 | C04 | C05 | H4 | 118.6° | 120.4° |
| N10 | C04 | C05 | C06 | 28.9° | 62.8° |
| N10 | C04 | C05 | H5 | 91.4° | 57.2° |
| N10 | C04 | C05 | H6 | 149.2° | 177.2° |
| C24 | C23 | C22 | H23 | 180.0° | 179.9° |
| C24 | C23 | C22 | N21 | 0.0° | 0.1° |
| C24 | C23 | C22 | H22 | 180.0° | 179.9° |
| O50 | C03 | C04 | N02 | 179.6° | 179.7° |
| O50 | C03 | C04 | C05 | 70.6° | 122.6° |
| O50 | C03 | N02 | C01 | 0.4° | 173.4° |
| O50 | C03 | N02 | C37 | 179.9° | 6.6° |
| O50 | C03 | C04 | H4 | 171.4° | 117.0° |
| C20 | N21 | C22 | C23 | 0.2° | 0.2° |
| C20 | N21 | C22 | H22 | 179.8° | 179.8° |
| N35 | C34 | C27 | H27 | 120.5° | 119.9° |
| N35 | C34 | C27 | H28 | 120.5° | 120.0° |
| N35 | C34 | C27 | C26 | 77.5° | 74.1° |
| C34 | N35 | C36 | H46 | 180.0° | 179.9° |
| N35 | C34 | C27 | C28 | 104.4° | 106.2° |
| C34 | N35 | C36 | C37 | 180.0° | 177.3° |
| C34 | N35 | C36 | O48 | 0.3° | 2.7° |
| N35 | C34 | H27 | H28 | 118.4° | 120.1° |
| C34 | C27 | C26 | C28 | 178.1° | 179.7° |
| C34 | C27 | C26 | C32 | 179.8° | 179.5° |
| C27 | C34 | N35 | C36 | 81.6° | 174.3° |
| C34 | C27 | C28 | CL29 | 1.1° | 0.5° |
| C34 | C27 | C28 | C30 | 179.4° | 179.4° |
| C27 | C34 | H27 | H28 | 118.5° | 120.1° |
| C27 | C34 | N35 | H46 | 98.4° | 5.7° |
| C27 | C26 | C32 | CL33 | 179.2° | 179.9° |
| C27 | C26 | C32 | C31 | 1.1° | 0.1° |
| C26 | C27 | C28 | CL29 | 179.2° | 179.8° |
| C26 | C27 | C28 | C30 | 1.3° | 0.2° |
| C26 | C27 | C34 | H27 | 162.0° | 166.0° |
| C26 | C27 | C34 | H28 | 43.1° | 45.9° |
| C26 | C32 | CL33 | C31 | 179.6° | 180.0° |
| C32 | C26 | C27 | C28 | 1.6° | 0.2° |
| C26 | C32 | C31 | C30 | 0.3° | 0.0° |
| C26 | C32 | C31 | H26 | 179.7° | 180.0° |
| N35 | C36 | C37 | N02 | 76.5° | 120.1° |
| N35 | C36 | C37 | O48 | 179.7° | 179.9° |
| N35 | C36 | C37 | C38 | 163.7° | 0.4° |
| C36 | N35 | C34 | H27 | 38.9° | 54.4° |
| C36 | N35 | C34 | H28 | 157.9° | 65.7° |
| N35 | C36 | C37 | H29 | 44.6° | 120.4° |
| C03 | C04 | C05 | H4 | 117.9° | 120.3° |
| C03 | C04 | C05 | C06 | 152.4° | 178.0° |
| C04 | C03 | N02 | C01 | 180.0° | 6.3° |
| C04 | C03 | N02 | C37 | 0.5° | 173.7° |
| C03 | C04 | C05 | H5 | 32.1° | 62.0° |
| C03 | C04 | C05 | H6 | 87.3° | 58.0° |
| C03 | C04 | N10 | H40 | 129.8° | 134.1° |
| N02 | C03 | C04 | C05 | 109.8° | 57.0° |
| C03 | N02 | C01 | C37 | 179.5° | 180.0° |
| C03 | N02 | C37 | C36 | 120.3° | 76.5° |
| C03 | N02 | C37 | C38 | 119.6° | 43.1° |
| C03 | N02 | C01 | H1 | 180.0° | 85.5° |
| C03 | N02 | C01 | H2 | 60.0° | 154.5° |
| C03 | N02 | C01 | H3 | 60.0° | 34.5° |
| N02 | C03 | C04 | H4 | 8.2° | 63.3° |
| C03 | N02 | C37 | H29 | 0.2° | 163.9° |
| C04 | C05 | C06 | H5 | 120.3° | 119.9° |
| C04 | C05 | C06 | H6 | 120.3° | 120.0° |
| C04 | C05 | C06 | C07 | 171.0° | 179.9° |
| C04 | C05 | H5 | H6 | 119.1° | 120.0° |
| C04 | C05 | C06 | H7 | 68.6° | 60.0° |
| C04 | C05 | C06 | H8 | 50.6° | 60.0° |
| C05 | C04 | N10 | H40 | 7.4° | 14.2° |
| CL33 | C32 | C31 | C30 | 180.0° | 180.0° |
| CL33 | C32 | C31 | H26 | 0.0° | 0.0° |
| C27 | C28 | CL29 | C30 | 179.5° | 180.0° |
| C27 | C28 | C30 | C31 | 0.5° | 0.1° |
| C27 | C28 | C30 | H25 | 179.5° | 179.9° |
| C28 | C27 | C34 | H27 | 16.1° | 13.6° |
| C28 | C27 | C34 | H28 | 135.1° | 133.8° |
| C05 | C06 | C07 | H7 | 120.4° | 120.1° |
| C05 | C06 | C07 | H8 | 120.4° | 119.9° |
| C05 | C06 | C07 | C08 | 88.7° | 180.0° |
| C06 | C05 | C04 | H4 | 89.7° | 57.7° |
| C06 | C05 | H5 | H6 | 119.1° | 120.0° |
| C05 | C06 | H7 | H8 | 118.7° | 120.0° |
| C05 | C06 | C07 | H9 | 151.0° | 59.9° |
| C05 | C06 | C07 | H10 | 31.5° | 60.0° |
| C06 | C07 | C08 | H9 | 120.2° | 120.1° |
| C06 | C07 | C08 | H10 | 120.2° | 120.0° |
| C06 | C07 | C08 | N09 | 170.9° | 180.0° |
| C07 | C06 | C05 | H5 | 50.7° | 60.0° |
| C07 | C06 | C05 | H6 | 68.7° | 60.0° |
| C07 | C06 | H7 | H8 | 118.7° | 120.0° |
| C06 | C07 | H9 | H10 | 119.3° | 120.0° |
| C06 | C07 | C08 | H11 | 50.8° | 59.9° |
| C06 | C07 | C08 | H12 | 68.9° | 60.0° |
| C23 | C22 | N21 | H22 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 179.9° | 179.9° |
| C32 | C31 | C30 | C28 | 0.0° | 0.0° |
| C32 | C31 | C30 | H26 | 180.0° | 180.0° |
| C32 | C31 | C30 | H25 | 180.0° | 180.0° |
| N21 | C22 | C23 | H23 | 179.9° | 179.8° |
| C01 | N02 | C37 | C36 | 60.2° | 103.5° |
| C01 | N02 | C37 | C38 | 59.9° | 136.9° |
| N02 | C01 | H1 | H2 | 120.0° | 120.1° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C37 | H29 | 179.2° | 16.1° |
| N02 | C37 | C36 | C38 | 119.8° | 119.7° |
| N02 | C37 | C36 | H29 | 121.1° | 119.6° |
| N02 | C37 | C36 | O48 | 103.2° | 60.0° |
| N02 | C37 | C38 | H29 | 119.9° | 120.8° |
| N02 | C37 | C38 | C39 | 75.2° | 61.0° |
| C37 | N02 | C01 | H1 | 0.5° | 94.5° |
| C37 | N02 | C01 | H2 | 119.5° | 25.5° |
| C37 | N02 | C01 | H3 | 120.5° | 145.5° |
| N02 | C37 | C38 | H30 | 45.1° | 59.0° |
| N02 | C37 | C38 | H31 | 164.5° | 179.0° |
| C07 | C08 | N09 | H11 | 120.1° | 120.0° |
| C07 | C08 | N09 | H12 | 120.2° | 120.0° |
| C08 | C07 | C06 | H7 | 31.7° | 59.9° |
| C08 | C07 | C06 | H8 | 150.8° | 60.1° |
| C08 | C07 | H9 | H10 | 119.3° | 120.0° |
| C07 | C08 | H11 | H12 | 119.5° | 119.9° |
| C07 | C08 | N09 | H37 | 180.0° | 180.0° |
| C07 | C08 | N09 | H38 | 60.0° | 56.0° |
| C36 | C37 | C38 | H29 | 119.2° | 120.7° |
| C36 | C37 | C38 | C39 | 163.9° | 179.6° |
| C36 | C37 | C38 | H30 | 75.7° | 59.5° |
| C36 | C37 | C38 | H31 | 43.7° | 60.5° |
| C37 | C36 | N35 | H46 | 0.0° | 2.6° |
| O48 | C36 | C37 | C38 | 16.6° | 179.7° |
| O48 | C36 | C37 | H29 | 135.7° | 59.5° |
| O48 | C36 | N35 | H46 | 179.7° | 177.3° |
| CL29 | C28 | C30 | C31 | 180.0° | 179.9° |
| CL29 | C28 | C30 | H25 | 0.0° | 0.1° |
| C28 | C30 | C31 | H25 | 180.0° | 180.0° |
| C28 | C30 | C31 | H26 | 180.0° | 180.0° |
| C37 | C38 | C39 | H30 | 120.3° | 120.0° |
| C37 | C38 | C39 | H31 | 120.3° | 120.0° |
| C37 | C38 | C39 | C40 | 105.2° | 82.3° |
| C37 | C38 | C39 | C47 | 74.9° | 97.5° |
| C37 | C38 | H30 | H31 | 119.1° | 120.0° |
| N09 | C08 | C07 | H9 | 68.8° | 60.0° |
| N09 | C08 | C07 | H10 | 50.7° | 60.0° |
| N09 | C08 | H11 | H12 | 119.5° | 120.0° |
| C08 | N09 | H37 | H38 | 120.0° | 123.9° |
| C38 | C39 | C40 | C47 | 179.9° | 179.8° |
| C38 | C39 | C40 | N41 | 180.0° | 180.0° |
| C38 | C39 | C47 | C46 | 0.1° | 0.1° |
| C38 | C39 | C47 | C42 | 180.0° | 180.0° |
| C39 | C38 | C37 | H29 | 44.7° | 59.7° |
| C39 | C38 | H30 | H31 | 119.1° | 120.0° |
| C38 | C39 | C40 | H32 | 0.1° | 0.0° |
| C39 | C40 | N41 | H32 | 180.0° | 180.0° |
| C40 | C39 | C47 | C46 | 180.0° | 179.8° |
| C40 | C39 | C47 | C42 | 0.1° | 0.2° |
| C39 | C40 | N41 | C42 | 0.1° | 0.1° |
| C40 | C39 | C38 | H30 | 15.1° | 157.7° |
| C40 | C39 | C38 | H31 | 134.5° | 37.7° |
| C39 | C40 | N41 | H47 | 179.9° | 180.0° |
| C47 | C39 | C40 | N41 | 0.1° | 0.2° |
| C39 | C47 | C46 | C42 | 179.9° | 179.9° |
| C39 | C47 | C46 | C45 | 180.0° | 180.0° |
| C39 | C47 | C42 | N41 | 0.1° | 0.2° |
| C39 | C47 | C42 | C43 | 179.9° | 180.0° |
| C47 | C39 | C38 | H30 | 164.8° | 22.5° |
| C47 | C39 | C38 | H31 | 45.4° | 142.5° |
| C47 | C39 | C40 | H32 | 179.8° | 179.8° |
| C39 | C47 | C46 | H36 | 0.0° | 0.0° |
| C40 | N41 | C42 | C47 | 0.0° | 0.1° |
| C40 | N41 | C42 | H47 | 180.0° | 179.9° |
| C40 | N41 | C42 | C43 | 179.8° | 179.8° |
| C47 | C46 | C45 | H36 | 180.0° | 180.0° |
| C46 | C47 | C42 | N41 | 180.0° | 179.9° |
| C47 | C46 | C45 | C44 | 0.1° | 0.1° |
| C46 | C47 | C42 | C43 | 0.1° | 0.1° |
| C47 | C46 | C45 | H35 | 179.9° | 179.9° |
| C45 | C46 | C47 | C42 | 0.1° | 0.1° |
| C46 | C45 | C44 | H35 | 180.0° | 180.0° |
| C46 | C45 | C44 | C43 | 0.1° | 0.0° |
| C46 | C45 | C44 | H34 | 179.9° | 180.0° |
| C47 | C42 | N41 | C43 | 179.9° | 179.8° |
| C47 | C42 | C43 | C44 | 0.2° | 0.0° |
| C47 | C42 | C43 | H33 | 179.8° | 180.0° |
| C42 | C47 | C46 | H36 | 179.9° | 180.0° |
| C47 | C42 | N41 | H47 | 180.0° | 179.9° |
| N41 | C42 | C43 | C44 | 180.0° | 179.8° |
| C42 | N41 | C40 | H32 | 179.9° | 179.9° |
| N41 | C42 | C43 | H33 | 0.0° | 0.2° |
| C45 | C44 | C43 | C42 | 0.2° | 0.0° |
| C45 | C44 | C43 | H34 | 180.0° | 180.0° |
| C45 | C44 | C43 | H33 | 179.8° | 180.0° |
| C44 | C45 | C46 | H36 | 179.9° | 180.0° |
| C42 | C43 | C44 | H33 | 180.0° | 180.0° |
| C42 | C43 | C44 | H34 | 179.9° | 180.0° |
| C43 | C42 | N41 | H47 | 0.2° | 0.1° |
| C43 | C44 | C45 | H35 | 179.9° | 180.0° |
| H1 | C01 | H2 | H3 | 119.9° | 120.0° |
| H4 | C04 | C05 | H5 | 150.0° | 177.7° |
| H4 | C04 | C05 | H6 | 30.6° | 62.3° |
| H4 | C04 | N10 | H40 | 110.5° | 106.2° |
| H5 | C05 | C06 | H7 | 171.1° | 180.0° |
| H5 | C05 | C06 | H8 | 69.7° | 59.9° |
| H6 | C05 | C06 | H7 | 51.7° | 60.0° |
| H6 | C05 | C06 | H8 | 170.8° | 180.0° |
| H7 | C06 | C07 | H9 | 88.6° | 180.0° |
| H7 | C06 | C07 | H10 | 151.9° | 60.0° |
| H8 | C06 | C07 | H9 | 30.6° | 60.0° |
| H8 | C06 | C07 | H10 | 88.9° | 179.9° |
| H9 | C07 | C08 | H11 | 171.0° | 180.0° |
| H9 | C07 | C08 | H12 | 51.3° | 60.0° |
| H10 | C07 | C08 | H11 | 69.4° | 60.1° |
| H10 | C07 | C08 | H12 | 170.9° | 180.0° |
| H11 | C08 | N09 | H37 | 59.8° | 60.0° |
| H11 | C08 | N09 | H38 | 179.8° | 176.1° |
| H12 | C08 | N09 | H37 | 59.8° | 60.0° |
| H12 | C08 | N09 | H38 | 60.2° | 63.9° |
| H13 | C12 | C13 | H14 | 147.9° | 174.9° |
| H13 | C12 | C13 | H15 | 93.4° | 65.0° |
| H13 | C12 | N17 | H44 | 63.8° | 177.5° |
| H14 | C13 | C14 | H16 | 2.8° | 179.9° |
| H14 | C13 | C14 | H17 | 121.4° | 60.0° |
| H15 | C13 | C14 | H16 | 116.0° | 59.9° |
| H15 | C13 | C14 | H17 | 2.7° | 180.0° |
| H16 | C14 | C15 | H18 | 177.7° | 180.0° |
| H16 | C14 | C15 | H19 | 62.5° | 60.0° |
| H17 | C14 | C15 | H18 | 59.0° | 60.0° |
| H17 | C14 | C15 | H19 | 178.8° | 180.0° |
| H18 | C15 | N16 | H41 | 59.9° | 63.9° |
| H18 | C15 | N16 | H42 | 60.1° | 60.0° |
| H19 | C15 | N16 | H41 | 59.9° | 176.0° |
| H19 | C15 | N16 | H42 | 179.9° | 60.0° |
| H20 | C18 | N17 | H44 | 104.7° | 65.3° |
| H21 | C18 | N17 | H44 | 15.0° | 174.9° |
| H22 | C22 | C23 | H23 | 0.1° | 0.2° |
| H23 | C23 | C24 | H24 | 0.1° | 0.2° |
| H25 | C30 | C31 | H26 | 0.0° | 0.0° |
| H27 | C34 | N35 | H46 | 141.1° | 125.6° |
| H28 | C34 | N35 | H46 | 22.2° | 114.3° |
| H29 | C37 | C38 | H30 | 165.1° | 179.8° |
| H29 | C37 | C38 | H31 | 75.5° | 60.3° |
| H32 | C40 | N41 | H47 | 0.2° | 0.0° |
| H33 | C43 | C44 | H34 | 0.2° | 0.0° |
| H34 | C44 | C45 | H35 | 0.1° | 0.0° |
| H35 | C45 | C46 | H36 | 0.1° | 0.0° |
