BJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C6 | sing | 1.43Å | 1.44Å | |
| O5 | C4 | sing | 1.43Å | 1.46Å | |
| C6 | C1 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | N2 | sing | 1.47Å | 1.51Å | |
| C3 | N2 | sing | 1.47Å | 1.50Å | |
| N2 | C13 | sing | 1.47Å | 1.55Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | N19 | sing | 1.47Å | 1.46Å | |
| CL9 | C70 | sing | 1.74Å | 1.73Å | |
| N19 | N21 | sing | 1.40Å | 1.37Å | Aromatic |
| N19 | C24 | sing | 1.35Å | 1.36Å | Aromatic |
| C81 | C69 | sing | 1.51Å | 1.52Å | |
| C81 | N83 | sing | 1.47Å | 1.48Å | |
| C70 | C69 | doub | 1.39Å | 1.40Å | Aromatic |
| C70 | C71 | sing | 1.38Å | 1.39Å | Aromatic |
| N21 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
| C30 | C24 | sing | 1.51Å | 1.50Å | |
| C30 | C31 | sing | 1.53Å | 1.56Å | |
| C69 | C68 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.36Å | 1.35Å | Aromatic |
| C71 | C72 | doub | 1.38Å | 1.38Å | Aromatic |
| C68 | C66 | doub | 1.40Å | 1.40Å | Aromatic |
| C72 | C66 | sing | 1.40Å | 1.40Å | Aromatic |
| C66 | C64 | sing | 1.43Å | 1.43Å | |
| C31 | N32 | sing | 1.47Å | 1.50Å | |
| C22 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C47 | sing | 1.48Å | 1.48Å | |
| C64 | C62 | trip | 1.17Å | 1.19Å | |
| C23 | C33 | sing | 1.51Å | 1.50Å | |
| C49 | C47 | doub | 1.39Å | 1.39Å | Aromatic |
| C49 | C50 | sing | 1.40Å | 1.38Å | Aromatic |
| C62 | C50 | sing | 1.43Å | 1.43Å | |
| C47 | C53 | sing | 1.39Å | 1.40Å | Aromatic |
| C50 | C51 | doub | 1.40Å | 1.40Å | Aromatic |
| C33 | N32 | sing | 1.47Å | 1.49Å | |
| N83 | C85 | sing | 1.47Å | 1.49Å | |
| C53 | C52 | doub | 1.38Å | 1.40Å | Aromatic |
| C51 | C52 | sing | 1.38Å | 1.39Å | Aromatic |
| C51 | CL6 | sing | 1.74Å | 1.76Å | |
| N32 | S39 | sing | 1.66Å | 1.63Å | |
| C41 | S39 | sing | 1.81Å | 1.76Å | |
| C85 | C87 | sing | 1.51Å | 1.53Å | |
| S39 | O43 | doub | 1.42Å | 1.43Å | |
| S39 | O45 | doub | 1.42Å | 1.43Å | |
| C87 | C93 | doub | 1.38Å | 1.39Å | Aromatic |
| C87 | C89 | sing | 1.38Å | 1.39Å | Aromatic |
| C93 | C92 | sing | 1.38Å | 1.40Å | Aromatic |
| C89 | C90 | doub | 1.38Å | 1.40Å | Aromatic |
| C92 | C91 | doub | 1.38Å | 1.38Å | Aromatic |
| C90 | C91 | sing | 1.38Å | 1.39Å | Aromatic |
| C81 | H1 | sing | 1.09Å | 1.10Å | |
| C81 | H2 | sing | 1.09Å | 1.10Å | |
| N83 | H3 | sing | 1.01Å | 1.00Å | |
| C85 | H5 | sing | 1.09Å | 1.10Å | |
| C85 | H6 | sing | 1.09Å | 1.10Å | |
| C93 | H7 | sing | 1.08Å | 1.08Å | |
| C92 | H8 | sing | 1.08Å | 1.08Å | |
| C91 | H9 | sing | 1.08Å | 1.08Å | |
| C90 | H10 | sing | 1.08Å | 1.08Å | |
| C89 | H11 | sing | 1.08Å | 1.08Å | |
| C68 | H12 | sing | 1.08Å | 1.08Å | |
| C71 | H13 | sing | 1.08Å | 1.08Å | |
| C72 | H14 | sing | 1.08Å | 1.08Å | |
| C49 | H15 | sing | 1.08Å | 1.08Å | |
| C52 | H16 | sing | 1.08Å | 1.08Å | |
| C53 | H17 | sing | 1.08Å | 1.08Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C41 | H20 | sing | 1.09Å | 1.10Å | |
| C41 | H21 | sing | 1.09Å | 1.10Å | |
| C41 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H34 | sing | 1.09Å | 1.10Å | |
| C3 | H35 | sing | 1.09Å | 1.10Å | |
| C4 | H36 | sing | 1.09Å | 1.10Å | |
| C4 | H37 | sing | 1.09Å | 1.10Å | |
| C6 | H38 | sing | 1.09Å | 1.10Å | |
| C6 | H39 | sing | 1.09Å | 1.10Å | |
| C1 | H40 | sing | 1.09Å | 1.10Å | |
| C1 | H41 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O5 | C4 | 111.3° | 113.7° |
| O5 | C6 | C1 | 112.4° | 109.2° |
| O5 | C6 | H38 | 108.7° | 109.5° |
| O5 | C6 | H39 | 108.7° | 109.5° |
| O5 | C4 | C3 | 111.9° | 109.2° |
| O5 | C4 | H36 | 108.8° | 109.5° |
| O5 | C4 | H37 | 108.8° | 109.5° |
| C6 | C1 | N2 | 110.9° | 109.3° |
| C1 | C6 | H38 | 108.7° | 109.5° |
| C1 | C6 | H39 | 108.7° | 109.5° |
| C6 | C1 | H40 | 109.1° | 109.5° |
| C6 | C1 | H41 | 109.1° | 109.5° |
| C4 | C3 | N2 | 110.3° | 109.3° |
| C4 | C3 | H34 | 109.3° | 109.5° |
| C4 | C3 | H35 | 109.3° | 109.5° |
| C3 | C4 | H36 | 108.8° | 109.5° |
| C3 | C4 | H37 | 108.9° | 109.5° |
| C1 | N2 | C3 | 110.2° | 110.7° |
| C1 | N2 | C13 | 110.3° | 111.0° |
| N2 | C1 | H40 | 109.1° | 109.5° |
| N2 | C1 | H41 | 109.1° | 109.6° |
| C3 | N2 | C13 | 114.0° | 111.0° |
| N2 | C3 | H34 | 109.2° | 109.5° |
| N2 | C3 | H35 | 109.2° | 109.5° |
| N2 | C13 | C15 | 117.4° | 109.4° |
| N2 | C13 | H31 | 107.5° | 109.5° |
| N2 | C13 | H32 | 107.5° | 109.5° |
| C13 | C15 | C17 | 115.3° | 109.5° |
| C13 | C15 | H29 | 108.0° | 109.4° |
| C13 | C15 | H30 | 108.0° | 109.5° |
| C15 | C13 | H31 | 107.4° | 109.5° |
| C15 | C13 | H32 | 107.5° | 109.4° |
| C15 | C17 | N19 | 111.8° | 109.4° |
| C15 | C17 | H27 | 108.9° | 109.4° |
| C15 | C17 | H28 | 108.9° | 109.5° |
| C17 | C15 | H29 | 108.0° | 109.4° |
| C17 | C15 | H30 | 108.0° | 109.5° |
| C17 | N19 | N21 | 118.2° | 125.9° |
| C17 | N19 | C24 | 129.8° | 125.9° |
| N19 | C17 | H27 | 108.9° | 109.4° |
| N19 | C17 | H28 | 108.9° | 109.5° |
| CL9 | C70 | C69 | 119.9° | 119.8° |
| CL9 | C70 | C71 | 118.0° | 119.9° |
| N21 | N19 | C24 | 112.0° | 108.1° |
| N19 | N21 | C22 | 104.1° | 108.2° |
| N19 | C24 | C30 | 127.9° | 127.7° |
| N19 | C24 | C23 | 107.3° | 107.8° |
| C69 | C81 | N83 | 111.2° | 109.5° |
| C81 | C69 | C70 | 121.8° | 119.9° |
| C81 | C69 | C68 | 120.8° | 120.0° |
| C69 | C81 | H1 | 109.1° | 109.5° |
| C69 | C81 | H2 | 109.0° | 109.5° |
| C81 | N83 | C85 | 112.7° | 111.0° |
| N83 | C81 | H1 | 109.0° | 109.5° |
| N83 | C81 | H2 | 109.0° | 109.5° |
| C81 | N83 | H3 | 108.6° | 111.0° |
| C69 | C70 | C71 | 122.1° | 120.3° |
| C70 | C69 | C68 | 117.4° | 120.1° |
| C70 | C71 | C72 | 119.6° | 120.2° |
| C70 | C71 | H13 | 120.2° | 119.9° |
| N21 | C22 | C23 | 111.2° | 107.7° |
| N21 | C22 | C47 | 119.5° | 126.2° |
| C24 | C30 | C31 | 111.9° | 108.8° |
| C30 | C24 | C23 | 124.7° | 124.5° |
| C24 | C30 | H25 | 108.9° | 109.6° |
| C24 | C30 | H26 | 108.8° | 109.5° |
| C30 | C31 | N32 | 110.7° | 109.2° |
| C30 | C31 | H23 | 109.2° | 109.5° |
| C30 | C31 | H24 | 109.1° | 109.6° |
| C31 | C30 | H25 | 108.9° | 109.6° |
| C31 | C30 | H26 | 108.9° | 109.6° |
| C69 | C68 | C66 | 121.1° | 119.9° |
| C69 | C68 | H12 | 119.4° | 120.0° |
| C24 | C23 | C22 | 105.4° | 108.1° |
| C24 | C23 | C33 | 122.2° | 123.9° |
| C71 | C72 | C66 | 119.6° | 119.8° |
| C72 | C71 | H13 | 120.2° | 119.9° |
| C71 | C72 | H14 | 120.2° | 120.1° |
| C68 | C66 | C72 | 120.1° | 119.7° |
| C68 | C66 | C64 | 119.2° | 120.1° |
| C66 | C68 | H12 | 119.5° | 120.1° |
| C72 | C66 | C64 | 120.6° | 120.1° |
| C66 | C72 | H14 | 120.2° | 120.1° |
| C66 | C64 | C62 | 176.9° | 180.0° |
| C31 | N32 | C33 | 113.5° | 118.3° |
| C31 | N32 | S39 | 117.3° | 120.9° |
| N32 | C31 | H23 | 109.2° | 109.5° |
| N32 | C31 | H24 | 109.1° | 109.5° |
| C23 | C22 | C47 | 129.3° | 126.1° |
| C22 | C23 | C33 | 132.4° | 128.0° |
| C22 | C47 | C49 | 117.6° | 120.0° |
| C22 | C47 | C53 | 123.0° | 120.0° |
| C64 | C62 | C50 | 172.2° | 180.0° |
| C23 | C33 | N32 | 107.7° | 107.3° |
| C23 | C33 | H18 | 109.9° | 109.9° |
| C23 | C33 | H19 | 109.9° | 109.9° |
| C47 | C49 | C50 | 121.2° | 119.7° |
| C49 | C47 | C53 | 119.4° | 120.0° |
| C47 | C49 | H15 | 119.4° | 120.1° |
| C49 | C50 | C62 | 117.9° | 120.1° |
| C49 | C50 | C51 | 119.1° | 119.7° |
| C50 | C49 | H15 | 119.4° | 120.1° |
| C62 | C50 | C51 | 123.1° | 120.1° |
| C47 | C53 | C52 | 120.2° | 120.2° |
| C47 | C53 | H17 | 119.9° | 119.9° |
| C50 | C51 | C52 | 120.7° | 120.1° |
| C50 | C51 | CL6 | 119.9° | 119.9° |
| C33 | N32 | S39 | 121.6° | 120.9° |
| N32 | C33 | H18 | 109.9° | 109.9° |
| N32 | C33 | H19 | 109.9° | 109.9° |
| N83 | C85 | C87 | 112.3° | 109.5° |
| C85 | N83 | H3 | 108.7° | 111.0° |
| N83 | C85 | H5 | 108.8° | 109.5° |
| N83 | C85 | H6 | 108.7° | 109.5° |
| C53 | C52 | C51 | 119.5° | 120.3° |
| C53 | C52 | H16 | 120.2° | 119.9° |
| C52 | C53 | H17 | 119.9° | 119.9° |
| C52 | C51 | CL6 | 119.4° | 120.0° |
| C51 | C52 | H16 | 120.3° | 119.8° |
| N32 | S39 | C41 | 107.3° | 104.5° |
| N32 | S39 | O43 | 107.4° | 104.3° |
| N32 | S39 | O45 | 106.4° | 104.3° |
| C41 | S39 | O43 | 108.2° | 110.5° |
| C41 | S39 | O45 | 108.7° | 110.6° |
| S39 | C41 | H20 | 109.5° | 109.5° |
| S39 | C41 | H21 | 109.4° | 109.5° |
| S39 | C41 | H22 | 109.5° | 109.5° |
| C85 | C87 | C93 | 120.7° | 120.0° |
| C85 | C87 | C89 | 121.0° | 120.0° |
| C87 | C85 | H5 | 108.8° | 109.5° |
| C87 | C85 | H6 | 108.8° | 109.5° |
| O43 | S39 | O45 | 118.4° | 121.0° |
| C93 | C87 | C89 | 118.4° | 120.0° |
| C87 | C93 | C92 | 120.9° | 120.0° |
| C87 | C93 | H7 | 119.5° | 120.0° |
| C87 | C89 | C90 | 120.8° | 120.0° |
| C87 | C89 | H11 | 119.6° | 120.0° |
| C93 | C92 | C91 | 120.2° | 120.0° |
| C92 | C93 | H7 | 119.5° | 120.0° |
| C93 | C92 | H8 | 119.9° | 120.0° |
| C89 | C90 | C91 | 120.3° | 120.0° |
| C89 | C90 | H10 | 119.8° | 120.0° |
| C90 | C89 | H11 | 119.6° | 120.0° |
| C92 | C91 | C90 | 119.4° | 120.0° |
| C91 | C92 | H8 | 119.9° | 120.0° |
| C92 | C91 | H9 | 120.3° | 120.0° |
| C90 | C91 | H9 | 120.4° | 120.0° |
| C91 | C90 | H10 | 119.9° | 120.0° |
| H1 | C81 | H2 | 109.5° | 109.4° |
| H5 | C85 | H6 | 109.4° | 109.4° |
| H18 | C33 | H19 | 109.5° | 109.9° |
| H20 | C41 | H21 | 109.5° | 109.5° |
| H20 | C41 | H22 | 109.5° | 109.4° |
| H21 | C41 | H22 | 109.4° | 109.5° |
| H23 | C31 | H24 | 109.5° | 109.5° |
| H25 | C30 | H26 | 109.4° | 109.7° |
| H27 | C17 | H28 | 109.5° | 109.5° |
| H29 | C15 | H30 | 109.5° | 109.5° |
| H31 | C13 | H32 | 109.5° | 109.5° |
| H34 | C3 | H35 | 109.5° | 109.5° |
| H36 | C4 | H37 | 109.5° | 109.5° |
| H38 | C6 | H39 | 109.5° | 109.6° |
| H40 | C1 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C6 | C1 | H38 | 120.4° | 119.9° |
| O5 | C6 | C1 | H39 | 120.4° | 119.9° |
| C6 | O5 | C4 | C3 | 64.7° | 58.7° |
| O5 | C6 | C1 | N2 | 18.6° | 56.9° |
| C6 | O5 | C4 | H36 | 175.0° | 178.6° |
| C6 | O5 | C4 | H37 | 55.7° | 61.2° |
| O5 | C6 | H38 | H39 | 118.7° | 120.1° |
| O5 | C6 | C1 | H40 | 101.7° | 176.8° |
| O5 | C6 | C1 | H41 | 138.8° | 63.1° |
| C4 | O5 | C6 | C1 | 43.0° | 58.7° |
| O5 | C4 | C3 | H36 | 120.4° | 119.9° |
| O5 | C4 | C3 | H37 | 120.4° | 119.9° |
| O5 | C4 | C3 | N2 | 19.4° | 56.9° |
| O5 | C4 | C3 | H34 | 100.7° | 63.1° |
| O5 | C4 | C3 | H35 | 139.5° | 176.8° |
| O5 | C4 | H36 | H37 | 118.9° | 120.1° |
| C4 | O5 | C6 | H38 | 77.4° | 178.6° |
| C4 | O5 | C6 | H39 | 163.4° | 61.2° |
| C6 | C1 | N2 | H40 | 120.2° | 119.9° |
| C6 | C1 | N2 | H41 | 120.2° | 120.0° |
| C6 | C1 | N2 | C3 | 62.2° | 58.7° |
| C6 | C1 | N2 | C13 | 171.0° | 177.6° |
| C1 | C6 | H38 | H39 | 118.7° | 120.1° |
| C6 | C1 | H40 | H41 | 119.3° | 120.1° |
| C4 | C3 | N2 | C1 | 40.9° | 58.7° |
| C4 | C3 | N2 | H34 | 120.1° | 120.0° |
| C4 | C3 | N2 | H35 | 120.1° | 120.0° |
| C4 | C3 | N2 | C13 | 165.6° | 177.6° |
| C4 | C3 | H34 | H35 | 119.6° | 120.1° |
| C3 | C4 | H36 | H37 | 118.9° | 120.1° |
| C1 | N2 | C3 | C13 | 124.7° | 123.7° |
| C1 | N2 | C13 | C15 | 120.7° | 66.4° |
| C1 | N2 | C13 | H31 | 0.4° | 53.6° |
| C1 | N2 | C13 | H32 | 118.1° | 173.6° |
| C1 | N2 | C3 | H34 | 161.0° | 61.3° |
| C1 | N2 | C3 | H35 | 79.2° | 178.6° |
| N2 | C1 | C6 | H38 | 139.0° | 176.8° |
| N2 | C1 | C6 | H39 | 101.9° | 63.0° |
| N2 | C1 | H40 | H41 | 119.3° | 120.1° |
| C3 | N2 | C13 | C15 | 3.9° | 170.0° |
| C3 | N2 | C13 | H31 | 125.0° | 70.0° |
| C3 | N2 | C13 | H32 | 117.2° | 50.0° |
| N2 | C3 | H34 | H35 | 119.6° | 120.1° |
| N2 | C3 | C4 | H36 | 139.8° | 176.8° |
| N2 | C3 | C4 | H37 | 100.9° | 63.1° |
| C3 | N2 | C1 | H40 | 58.0° | 178.6° |
| C3 | N2 | C1 | H41 | 177.6° | 61.3° |
| N2 | C13 | C15 | H31 | 121.1° | 120.1° |
| N2 | C13 | C15 | H32 | 121.2° | 120.0° |
| N2 | C13 | C15 | C17 | 152.7° | 179.9° |
| N2 | C13 | C15 | H29 | 31.9° | 60.0° |
| N2 | C13 | C15 | H30 | 86.4° | 60.0° |
| N2 | C13 | H31 | H32 | 116.4° | 120.0° |
| C13 | N2 | C3 | H34 | 74.3° | 62.4° |
| C13 | N2 | C3 | H35 | 45.4° | 57.7° |
| C13 | N2 | C1 | H40 | 68.7° | 57.7° |
| C13 | N2 | C1 | H41 | 50.8° | 62.4° |
| C13 | C15 | C17 | H29 | 120.9° | 119.9° |
| C13 | C15 | C17 | H30 | 120.9° | 120.0° |
| C13 | C15 | C17 | N19 | 68.7° | 180.0° |
| C13 | C15 | C17 | H27 | 170.9° | 60.1° |
| C13 | C15 | C17 | H28 | 51.6° | 60.0° |
| C13 | C15 | H29 | H30 | 117.3° | 120.0° |
| C15 | C13 | H31 | H32 | 116.4° | 120.0° |
| C15 | C17 | N19 | H27 | 120.3° | 119.9° |
| C15 | C17 | N19 | H28 | 120.3° | 120.0° |
| C15 | C17 | N19 | N21 | 89.7° | 90.1° |
| C15 | C17 | N19 | C24 | 88.1° | 90.3° |
| C15 | C17 | H27 | H28 | 118.9° | 120.0° |
| C17 | C15 | H29 | H30 | 117.3° | 120.0° |
| C17 | C15 | C13 | H31 | 86.1° | 60.0° |
| C17 | C15 | C13 | H32 | 31.6° | 60.0° |
| C17 | N19 | N21 | C24 | 178.2° | 179.7° |
| C17 | N19 | N21 | C22 | 179.3° | 179.9° |
| C17 | N19 | C24 | C30 | 2.8° | 0.1° |
| C17 | N19 | C24 | C23 | 178.6° | 179.6° |
| N19 | C17 | H27 | H28 | 118.9° | 120.0° |
| N19 | C17 | C15 | H29 | 52.1° | 60.1° |
| N19 | C17 | C15 | H30 | 170.4° | 60.0° |
| CL9 | C70 | C69 | C81 | 1.7° | 0.0° |
| CL9 | C70 | C69 | C71 | 179.3° | 179.8° |
| CL9 | C70 | C69 | C68 | 179.8° | 179.9° |
| CL9 | C70 | C71 | C72 | 179.8° | 180.0° |
| CL9 | C70 | C71 | H13 | 0.2° | 0.0° |
| N21 | N19 | C24 | C30 | 179.3° | 179.8° |
| N21 | N19 | C24 | C23 | 0.7° | 0.7° |
| N19 | N21 | C22 | C23 | 1.1° | 0.0° |
| N19 | N21 | C22 | C47 | 179.7° | 179.7° |
| N21 | N19 | C17 | H27 | 150.0° | 150.0° |
| N21 | N19 | C17 | H28 | 30.7° | 29.9° |
| C24 | N19 | N21 | C22 | 1.1° | 0.4° |
| N19 | C24 | C30 | C23 | 178.3° | 179.4° |
| N19 | C24 | C30 | C31 | 179.2° | 161.5° |
| N19 | C24 | C23 | C22 | 0.0° | 0.7° |
| N19 | C24 | C23 | C33 | 179.6° | 179.1° |
| N19 | C24 | C30 | H25 | 58.8° | 41.6° |
| N19 | C24 | C30 | H26 | 60.4° | 78.7° |
| C24 | N19 | C17 | H27 | 32.2° | 29.6° |
| C24 | N19 | C17 | H28 | 151.5° | 149.7° |
| C69 | C81 | N83 | H1 | 120.2° | 120.0° |
| C69 | C81 | N83 | H2 | 120.3° | 120.0° |
| C81 | C69 | C70 | C68 | 178.5° | 179.9° |
| C81 | C69 | C70 | C71 | 179.0° | 179.8° |
| C81 | C69 | C68 | C66 | 178.5° | 180.0° |
| C69 | C81 | N83 | C85 | 100.9° | 180.0° |
| C69 | C81 | H1 | H2 | 119.2° | 120.0° |
| C69 | C81 | N83 | H3 | 19.6° | 56.1° |
| C81 | C69 | C68 | H12 | 1.5° | 0.1° |
| N83 | C81 | C69 | C70 | 107.4° | 75.0° |
| N83 | C81 | C69 | C68 | 71.0° | 105.1° |
| C81 | N83 | C85 | H3 | 120.5° | 123.9° |
| C81 | N83 | C85 | C87 | 174.5° | 180.0° |
| N83 | C81 | H1 | H2 | 119.2° | 120.0° |
| C81 | N83 | C85 | H5 | 65.1° | 60.0° |
| C81 | N83 | C85 | H6 | 54.0° | 60.0° |
| C69 | C70 | C71 | C72 | 0.5° | 0.2° |
| C70 | C69 | C68 | C66 | 0.1° | 0.1° |
| C70 | C69 | C81 | H1 | 132.3° | 45.0° |
| C70 | C69 | C81 | H2 | 12.8° | 165.0° |
| C70 | C69 | C68 | H12 | 179.9° | 180.0° |
| C69 | C70 | C71 | H13 | 179.5° | 179.8° |
| C71 | C70 | C69 | C68 | 0.5° | 0.1° |
| C70 | C71 | C72 | H13 | 180.0° | 180.0° |
| C70 | C71 | C72 | C66 | 0.1° | 0.0° |
| C70 | C71 | C72 | H14 | 179.9° | 179.9° |
| N21 | C22 | C23 | C24 | 0.7° | 0.4° |
| N21 | C22 | C23 | C47 | 178.4° | 179.7° |
| N21 | C22 | C23 | C33 | 179.8° | 179.4° |
| N21 | C22 | C47 | C49 | 146.3° | 34.6° |
| N21 | C22 | C47 | C53 | 33.7° | 145.3° |
| C24 | C30 | C31 | H25 | 120.4° | 119.8° |
| C24 | C30 | C31 | H26 | 120.3° | 119.7° |
| C24 | C30 | C31 | N32 | 30.5° | 45.4° |
| C30 | C24 | C23 | C22 | 178.6° | 179.8° |
| C30 | C24 | C23 | C33 | 1.0° | 0.4° |
| C24 | C30 | C31 | H23 | 89.7° | 74.5° |
| C24 | C30 | C31 | H24 | 150.7° | 165.3° |
| C24 | C30 | H25 | H26 | 118.9° | 120.3° |
| C31 | C30 | C24 | C23 | 2.5° | 17.9° |
| C30 | C31 | N32 | H23 | 120.2° | 119.9° |
| C30 | C31 | N32 | H24 | 120.2° | 120.0° |
| C30 | C31 | N32 | C33 | 61.0° | 64.5° |
| C30 | C31 | N32 | S39 | 148.8° | 115.5° |
| C30 | C31 | H23 | H24 | 119.4° | 120.2° |
| C31 | C30 | H25 | H26 | 118.9° | 120.4° |
| C69 | C68 | C66 | H12 | 180.0° | 179.9° |
| C69 | C68 | C66 | C72 | 0.6° | 0.3° |
| C69 | C68 | C66 | C64 | 179.6° | 179.9° |
| C68 | C69 | C81 | H1 | 49.2° | 134.9° |
| C68 | C69 | C81 | H2 | 168.7° | 15.0° |
| C24 | C23 | C22 | C33 | 179.6° | 179.8° |
| C24 | C23 | C22 | C47 | 179.1° | 179.9° |
| C24 | C23 | C33 | N32 | 27.2° | 11.2° |
| C24 | C23 | C33 | H18 | 146.9° | 108.2° |
| C24 | C23 | C33 | H19 | 92.5° | 130.6° |
| C23 | C24 | C30 | H25 | 122.8° | 137.8° |
| C23 | C24 | C30 | H26 | 117.9° | 101.9° |
| C71 | C72 | C66 | C68 | 0.7° | 0.3° |
| C71 | C72 | C66 | H14 | 180.0° | 180.0° |
| C71 | C72 | C66 | C64 | 179.6° | 180.0° |
| C68 | C66 | C72 | C64 | 179.0° | 179.7° |
| C68 | C66 | C64 | C62 | 113.3° | 51.6° |
| C68 | C66 | C72 | H14 | 179.3° | 179.7° |
| C72 | C66 | C64 | C62 | 67.7° | 128.1° |
| C72 | C66 | C68 | H12 | 179.4° | 179.8° |
| C66 | C72 | C71 | H13 | 179.9° | 180.0° |
| C66 | C64 | C62 | C50 | 68.5° | NaN° |
| C64 | C66 | C68 | H12 | 0.4° | 0.1° |
| C64 | C66 | C72 | H14 | 0.4° | 0.0° |
| C31 | N32 | C33 | C23 | 57.5° | 44.2° |
| C31 | N32 | C33 | S39 | 148.8° | 179.9° |
| C31 | N32 | S39 | C41 | 75.8° | 90.0° |
| C31 | N32 | S39 | O43 | 40.3° | 26.1° |
| C31 | N32 | S39 | O45 | 168.0° | 153.9° |
| C31 | N32 | C33 | H18 | 177.2° | 75.3° |
| C31 | N32 | C33 | H19 | 62.2° | 163.7° |
| N32 | C31 | H23 | H24 | 119.4° | 120.1° |
| N32 | C31 | C30 | H25 | 150.9° | 165.3° |
| N32 | C31 | C30 | H26 | 89.8° | 74.3° |
| C23 | C22 | C47 | C49 | 32.0° | 145.0° |
| C23 | C22 | C47 | C53 | 148.0° | 35.1° |
| C22 | C23 | C33 | N32 | 152.3° | 169.0° |
| C22 | C23 | C33 | H18 | 32.6° | 71.6° |
| C22 | C23 | C33 | H19 | 88.0° | 49.6° |
| C47 | C22 | C23 | C33 | 1.3° | 0.3° |
| C22 | C47 | C49 | C53 | 180.0° | 179.9° |
| C22 | C47 | C49 | C50 | 179.9° | 179.9° |
| C22 | C47 | C53 | C52 | 179.9° | 179.8° |
| C22 | C47 | C49 | H15 | 0.0° | 0.0° |
| C22 | C47 | C53 | H17 | 0.1° | 0.1° |
| C64 | C62 | C50 | C49 | 18.7° | 128.6° |
| C64 | C62 | C50 | C51 | 161.6° | 51.7° |
| C23 | C33 | N32 | H18 | 119.7° | 119.5° |
| C23 | C33 | N32 | H19 | 119.7° | 119.5° |
| C23 | C33 | N32 | S39 | 153.8° | 135.7° |
| C23 | C33 | H18 | H19 | 120.8° | 121.1° |
| C47 | C49 | C50 | H15 | 180.0° | 180.0° |
| C47 | C49 | C50 | C62 | 179.4° | 180.0° |
| C47 | C49 | C50 | C51 | 0.2° | 0.2° |
| C49 | C47 | C53 | C52 | 0.2° | 0.3° |
| C49 | C47 | C53 | H17 | 179.8° | 179.9° |
| C49 | C50 | C62 | C51 | 179.7° | 179.7° |
| C50 | C49 | C47 | C53 | 0.0° | 0.0° |
| C49 | C50 | C51 | C52 | 0.3° | 0.2° |
| C49 | C50 | C51 | CL6 | 179.8° | 179.8° |
| C62 | C50 | C51 | C52 | 179.4° | 180.0° |
| C62 | C50 | C51 | CL6 | 0.1° | 0.0° |
| C62 | C50 | C49 | H15 | 0.5° | 0.1° |
| C47 | C53 | C52 | H17 | 180.0° | 179.7° |
| C47 | C53 | C52 | C51 | 0.1° | 0.3° |
| C53 | C47 | C49 | H15 | 180.0° | 180.0° |
| C47 | C53 | C52 | H16 | 179.9° | 179.7° |
| C50 | C51 | C52 | C53 | 0.1° | 0.0° |
| C50 | C51 | C52 | CL6 | 179.5° | 180.0° |
| C51 | C50 | C49 | H15 | 179.8° | 179.8° |
| C50 | C51 | C52 | H16 | 179.9° | 180.0° |
| C33 | N32 | S39 | C41 | 71.8° | 90.0° |
| C33 | N32 | S39 | O43 | 172.1° | 154.0° |
| C33 | N32 | S39 | O45 | 44.4° | 26.1° |
| N32 | C33 | H18 | H19 | 120.8° | 121.0° |
| C33 | N32 | C31 | H23 | 59.2° | 55.5° |
| C33 | N32 | C31 | H24 | 178.8° | 175.6° |
| N83 | C85 | C87 | H5 | 120.4° | 120.0° |
| N83 | C85 | C87 | H6 | 120.4° | 120.0° |
| N83 | C85 | C87 | C93 | 72.2° | 90.0° |
| N83 | C85 | C87 | C89 | 107.3° | 90.3° |
| C85 | N83 | C81 | H1 | 138.9° | 60.0° |
| C85 | N83 | C81 | H2 | 19.4° | 60.0° |
| N83 | C85 | H5 | H6 | 118.7° | 120.0° |
| C53 | C52 | C51 | H16 | 180.0° | 180.0° |
| C53 | C52 | C51 | CL6 | 179.6° | 180.0° |
| C51 | C52 | C53 | H17 | 179.9° | 179.9° |
| CL6 | C51 | C52 | H16 | 0.4° | 0.0° |
| N32 | S39 | C41 | O43 | 115.6° | 111.6° |
| N32 | S39 | C41 | O45 | 114.7° | 111.6° |
| N32 | S39 | O43 | O45 | 120.4° | 116.7° |
| S39 | N32 | C33 | H18 | 34.1° | 104.8° |
| S39 | N32 | C33 | H19 | 86.5° | 16.2° |
| N32 | S39 | C41 | H20 | 180.0° | 59.9° |
| N32 | S39 | C41 | H21 | 60.0° | 180.0° |
| N32 | S39 | C41 | H22 | 60.0° | 60.0° |
| S39 | N32 | C31 | H23 | 90.9° | 124.6° |
| S39 | N32 | C31 | H24 | 28.7° | 4.5° |
| C41 | S39 | O43 | O45 | 124.1° | 131.5° |
| S39 | C41 | H20 | H21 | 120.0° | 120.1° |
| S39 | C41 | H20 | H22 | 120.0° | 120.0° |
| S39 | C41 | H21 | H22 | 120.0° | 120.0° |
| C85 | C87 | C93 | C89 | 179.5° | 179.7° |
| C85 | C87 | C93 | C92 | 179.5° | 180.0° |
| C85 | C87 | C89 | C90 | 179.4° | 179.8° |
| C87 | C85 | N83 | H3 | 54.0° | 56.1° |
| C87 | C85 | H5 | H6 | 118.7° | 120.0° |
| C85 | C87 | C93 | H7 | 0.5° | 0.0° |
| C85 | C87 | C89 | H11 | 0.6° | 0.0° |
| O43 | S39 | C41 | H20 | 64.4° | 51.7° |
| O43 | S39 | C41 | H21 | 175.5° | 68.4° |
| O43 | S39 | C41 | H22 | 55.6° | 171.6° |
| O45 | S39 | C41 | H20 | 65.3° | 171.6° |
| O45 | S39 | C41 | H21 | 54.7° | 68.3° |
| O45 | S39 | C41 | H22 | 174.7° | 51.6° |
| C87 | C93 | C92 | H7 | 180.0° | 180.0° |
| C93 | C87 | C89 | C90 | 0.1° | 0.5° |
| C87 | C93 | C92 | C91 | 0.1° | 0.0° |
| C93 | C87 | C85 | H5 | 48.3° | 30.0° |
| C93 | C87 | C85 | H6 | 167.4° | 150.0° |
| C87 | C93 | C92 | H8 | 179.9° | 179.9° |
| C93 | C87 | C89 | H11 | 179.9° | 179.7° |
| C89 | C87 | C93 | C92 | 0.0° | 0.3° |
| C87 | C89 | C90 | H11 | 180.0° | 179.8° |
| C87 | C89 | C90 | C91 | 0.0° | 0.4° |
| C89 | C87 | C85 | H5 | 132.3° | 149.7° |
| C89 | C87 | C85 | H6 | 13.1° | 29.8° |
| C89 | C87 | C93 | H7 | 180.0° | 179.7° |
| C87 | C89 | C90 | H10 | 180.0° | 179.7° |
| C93 | C92 | C91 | H8 | 180.0° | 179.9° |
| C93 | C92 | C91 | C90 | 0.2° | 0.0° |
| C93 | C92 | C91 | H9 | 179.8° | 179.9° |
| C89 | C90 | C91 | C92 | 0.1° | 0.2° |
| C89 | C90 | C91 | H10 | 180.0° | 179.9° |
| C89 | C90 | C91 | H9 | 179.9° | 179.8° |
| C92 | C91 | C90 | H9 | 180.0° | 180.0° |
| C91 | C92 | C93 | H7 | 179.9° | 180.0° |
| C92 | C91 | C90 | H10 | 179.9° | 179.9° |
| C90 | C91 | C92 | H8 | 179.8° | 180.0° |
| C91 | C90 | C89 | H11 | 180.0° | 179.7° |
| H1 | C81 | N83 | H3 | 100.6° | 176.1° |
| H2 | C81 | N83 | H3 | 139.9° | 64.0° |
| H3 | N83 | C85 | H5 | 174.4° | 176.1° |
| H3 | N83 | C85 | H6 | 66.4° | 64.0° |
| H7 | C93 | C92 | H8 | 0.1° | 0.1° |
| H8 | C92 | C91 | H9 | 0.1° | 0.0° |
| H9 | C91 | C90 | H10 | 0.1° | 0.0° |
| H10 | C90 | C89 | H11 | 0.0° | 0.1° |
| H13 | C71 | C72 | H14 | 0.1° | 0.0° |
| H16 | C52 | C53 | H17 | 0.1° | 0.1° |
| H20 | C41 | H21 | H22 | 120.0° | 120.0° |
| H23 | C31 | C30 | H25 | 30.7° | 45.3° |
| H23 | C31 | C30 | H26 | 150.0° | 165.7° |
| H24 | C31 | C30 | H25 | 88.9° | 74.8° |
| H24 | C31 | C30 | H26 | 30.4° | 45.6° |
| H27 | C17 | C15 | H29 | 68.2° | 180.0° |
| H27 | C17 | C15 | H30 | 50.0° | 59.9° |
| H28 | C17 | C15 | H29 | 172.4° | 59.9° |
| H28 | C17 | C15 | H30 | 69.3° | 180.0° |
| H29 | C15 | C13 | H31 | 153.0° | 179.9° |
| H29 | C15 | C13 | H32 | 89.3° | 60.0° |
| H30 | C15 | C13 | H31 | 34.7° | 60.0° |
| H30 | C15 | C13 | H32 | 152.4° | 180.0° |
| H34 | C3 | C4 | H36 | 19.7° | 56.8° |
| H34 | C3 | C4 | H37 | 138.9° | 177.0° |
| H35 | C3 | C4 | H36 | 100.1° | 63.3° |
| H35 | C3 | C4 | H37 | 19.2° | 56.9° |
| H38 | C6 | C1 | H40 | 18.7° | 63.3° |
| H38 | C6 | C1 | H41 | 100.8° | 56.8° |
| H39 | C6 | C1 | H40 | 137.9° | 56.9° |
| H39 | C6 | C1 | H41 | 18.4° | 177.0° |
