BJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O40 | C41 | sing | 1.43Å | 1.43Å | |
| O40 | C39 | sing | 1.43Å | 1.42Å | |
| C41 | C42 | sing | 1.53Å | 1.51Å | |
| C39 | C38 | sing | 1.53Å | 1.51Å | |
| C42 | N36 | sing | 1.47Å | 1.46Å | |
| N36 | C38 | sing | 1.47Å | 1.47Å | |
| N36 | C34 | sing | 1.47Å | 1.51Å | |
| C34 | C32 | sing | 1.53Å | 1.54Å | |
| C32 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | N13 | sing | 1.46Å | 1.46Å | |
| C81 | C69 | sing | 1.51Å | 1.51Å | |
| C81 | N83 | sing | 1.47Å | 1.46Å | |
| N13 | N14 | sing | 1.40Å | 1.38Å | Aromatic |
| N13 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
| C68 | C69 | doub | 1.38Å | 1.39Å | Aromatic |
| C68 | C66 | sing | 1.38Å | 1.39Å | Aromatic |
| C64 | C66 | sing | 1.51Å | 1.45Å | |
| C64 | C62 | sing | 1.53Å | 1.56Å | |
| C69 | C70 | sing | 1.38Å | 1.39Å | Aromatic |
| C66 | C72 | doub | 1.38Å | 1.39Å | Aromatic |
| N14 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| C70 | C71 | doub | 1.38Å | 1.38Å | Aromatic |
| C70 | CL9 | sing | 1.74Å | 1.73Å | |
| C72 | C71 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | doub | 1.36Å | 1.36Å | Aromatic |
| C62 | C52 | sing | 1.51Å | 1.51Å | |
| C15 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.48Å | 1.48Å | |
| C53 | C52 | doub | 1.38Å | 1.40Å | Aromatic |
| C53 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N5 | sing | 1.47Å | 1.48Å | |
| C1 | C6 | sing | 1.51Å | 1.46Å | |
| C52 | C51 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C49 | doub | 1.39Å | 1.39Å | Aromatic |
| N83 | C85 | sing | 1.47Å | 1.45Å | |
| C6 | N5 | sing | 1.47Å | 1.46Å | |
| C85 | C87 | sing | 1.51Å | 1.50Å | |
| C51 | C50 | doub | 1.38Å | 1.38Å | Aromatic |
| C51 | CL6 | sing | 1.74Å | 1.71Å | |
| C49 | C50 | sing | 1.38Å | 1.37Å | Aromatic |
| N5 | S24 | sing | 1.66Å | 1.62Å | |
| C28 | S24 | sing | 1.81Å | 1.72Å | |
| S24 | O26 | doub | 1.42Å | 1.43Å | |
| S24 | O30 | doub | 1.42Å | 1.43Å | |
| C87 | C89 | doub | 1.38Å | 1.39Å | Aromatic |
| C87 | C93 | sing | 1.38Å | 1.39Å | Aromatic |
| C89 | C90 | sing | 1.38Å | 1.38Å | Aromatic |
| C93 | C92 | doub | 1.38Å | 1.39Å | Aromatic |
| C90 | C91 | doub | 1.38Å | 1.39Å | Aromatic |
| C92 | C91 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| C32 | H13 | sing | 1.09Å | 1.10Å | |
| C34 | H14 | sing | 1.09Å | 1.10Å | |
| C34 | H15 | sing | 1.09Å | 1.10Å | |
| C38 | H16 | sing | 1.09Å | 1.10Å | |
| C38 | H17 | sing | 1.09Å | 1.10Å | |
| C39 | H18 | sing | 1.09Å | 1.10Å | |
| C39 | H19 | sing | 1.09Å | 1.10Å | |
| C41 | H20 | sing | 1.09Å | 1.10Å | |
| C41 | H21 | sing | 1.09Å | 1.10Å | |
| C42 | H22 | sing | 1.09Å | 1.10Å | |
| C42 | H23 | sing | 1.09Å | 1.10Å | |
| C49 | H24 | sing | 1.08Å | 1.08Å | |
| C50 | H25 | sing | 1.08Å | 1.08Å | |
| C53 | H26 | sing | 1.08Å | 1.08Å | |
| C62 | H27 | sing | 1.09Å | 1.10Å | |
| C62 | H28 | sing | 1.09Å | 1.10Å | |
| C64 | H29 | sing | 1.09Å | 1.10Å | |
| C64 | H30 | sing | 1.09Å | 1.10Å | |
| C68 | H31 | sing | 1.08Å | 1.08Å | |
| C71 | H32 | sing | 1.08Å | 1.08Å | |
| C72 | H33 | sing | 1.08Å | 1.08Å | |
| C81 | H34 | sing | 1.09Å | 1.10Å | |
| C81 | H35 | sing | 1.09Å | 1.10Å | |
| C85 | H36 | sing | 1.09Å | 1.10Å | |
| C85 | H37 | sing | 1.09Å | 1.10Å | |
| C89 | H38 | sing | 1.08Å | 1.08Å | |
| C90 | H39 | sing | 1.08Å | 1.08Å | |
| C91 | H40 | sing | 1.08Å | 1.08Å | |
| C92 | H41 | sing | 1.08Å | 1.08Å | |
| C93 | H42 | sing | 1.08Å | 1.08Å | |
| N83 | H44 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C41 | O40 | C39 | 109.9° | 113.7° |
| O40 | C41 | C42 | 111.9° | 109.3° |
| O40 | C41 | H20 | 108.8° | 109.5° |
| O40 | C41 | H21 | 108.9° | 109.5° |
| O40 | C39 | C38 | 111.8° | 109.3° |
| O40 | C39 | H18 | 108.9° | 109.5° |
| O40 | C39 | H19 | 108.9° | 109.6° |
| C41 | C42 | N36 | 109.9° | 109.2° |
| C42 | C41 | H20 | 108.9° | 109.4° |
| C42 | C41 | H21 | 108.8° | 109.6° |
| C41 | C42 | H22 | 109.4° | 109.5° |
| C41 | C42 | H23 | 109.4° | 109.5° |
| C39 | C38 | N36 | 110.3° | 109.3° |
| C39 | C38 | H16 | 109.3° | 109.5° |
| C39 | C38 | H17 | 109.3° | 109.5° |
| C38 | C39 | H18 | 108.9° | 109.5° |
| C38 | C39 | H19 | 108.9° | 109.5° |
| C42 | N36 | C38 | 108.4° | 110.7° |
| C42 | N36 | C34 | 111.2° | 111.0° |
| N36 | C42 | H22 | 109.3° | 109.5° |
| N36 | C42 | H23 | 109.4° | 109.5° |
| C38 | N36 | C34 | 111.4° | 111.0° |
| N36 | C38 | H16 | 109.3° | 109.5° |
| N36 | C38 | H17 | 109.3° | 109.5° |
| N36 | C34 | C32 | 114.9° | 109.5° |
| N36 | C34 | H14 | 108.1° | 109.5° |
| N36 | C34 | H15 | 108.1° | 109.5° |
| C34 | C32 | C22 | 115.9° | 109.4° |
| C34 | C32 | H12 | 107.9° | 109.5° |
| C34 | C32 | H13 | 107.8° | 109.5° |
| C32 | C34 | H14 | 108.1° | 109.5° |
| C32 | C34 | H15 | 108.1° | 109.5° |
| C32 | C22 | N13 | 113.0° | 109.5° |
| C32 | C22 | H7 | 108.6° | 109.5° |
| C32 | C22 | H8 | 108.6° | 109.5° |
| C22 | C32 | H12 | 107.8° | 109.4° |
| C22 | C32 | H13 | 107.9° | 109.5° |
| C22 | N13 | N14 | 119.6° | 126.0° |
| C22 | N13 | C2 | 128.7° | 126.0° |
| N13 | C22 | H7 | 108.6° | 109.4° |
| N13 | C22 | H8 | 108.6° | 109.5° |
| C69 | C81 | N83 | 111.8° | 109.5° |
| C81 | C69 | C68 | 121.5° | 120.0° |
| C81 | C69 | C70 | 121.4° | 120.0° |
| C69 | C81 | H34 | 108.9° | 109.5° |
| C69 | C81 | H35 | 108.9° | 109.5° |
| C81 | N83 | C85 | 112.5° | 111.0° |
| N83 | C81 | H34 | 108.9° | 109.5° |
| N83 | C81 | H35 | 108.9° | 109.4° |
| C81 | N83 | H44 | 108.7° | 111.0° |
| N14 | N13 | C2 | 111.7° | 108.0° |
| N13 | N14 | C15 | 104.2° | 108.2° |
| N13 | C2 | C3 | 126.9° | 127.6° |
| N13 | C2 | C1 | 107.7° | 107.9° |
| C69 | C68 | C66 | 122.1° | 120.0° |
| C68 | C69 | C70 | 117.1° | 120.0° |
| C69 | C68 | H31 | 119.0° | 120.0° |
| C68 | C66 | C64 | 120.2° | 120.0° |
| C68 | C66 | C72 | 118.6° | 120.0° |
| C66 | C68 | H31 | 118.9° | 120.0° |
| C66 | C64 | C62 | 112.4° | 109.5° |
| C64 | C66 | C72 | 121.3° | 120.0° |
| C66 | C64 | H29 | 108.7° | 109.5° |
| C66 | C64 | H30 | 108.7° | 109.5° |
| C64 | C62 | C52 | 112.4° | 109.5° |
| C64 | C62 | H27 | 108.7° | 109.5° |
| C64 | C62 | H28 | 108.7° | 109.4° |
| C62 | C64 | H29 | 108.7° | 109.5° |
| C62 | C64 | H30 | 108.7° | 109.4° |
| C69 | C70 | C71 | 121.9° | 120.0° |
| C69 | C70 | CL9 | 119.5° | 120.0° |
| C66 | C72 | C71 | 120.7° | 120.0° |
| C66 | C72 | H33 | 119.6° | 120.0° |
| N14 | C15 | C1 | 111.0° | 107.7° |
| N14 | C15 | C20 | 119.7° | 126.1° |
| C71 | C70 | CL9 | 118.6° | 120.0° |
| C70 | C71 | C72 | 119.5° | 120.0° |
| C70 | C71 | H32 | 120.3° | 120.0° |
| C72 | C71 | H32 | 120.2° | 120.0° |
| C71 | C72 | H33 | 119.6° | 120.0° |
| C2 | C3 | C4 | 108.8° | 108.8° |
| C3 | C2 | C1 | 125.4° | 124.5° |
| C2 | C3 | H1 | 109.6° | 109.6° |
| C2 | C3 | H2 | 109.6° | 109.6° |
| C3 | C4 | N5 | 109.7° | 109.2° |
| C4 | C3 | H1 | 109.6° | 109.6° |
| C4 | C3 | H2 | 109.7° | 109.5° |
| C3 | C4 | H3 | 109.4° | 109.5° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| C2 | C1 | C15 | 105.5° | 108.1° |
| C2 | C1 | C6 | 122.7° | 123.9° |
| C62 | C52 | C53 | 120.1° | 119.9° |
| C62 | C52 | C51 | 122.8° | 119.9° |
| C52 | C62 | H27 | 108.7° | 109.5° |
| C52 | C62 | H28 | 108.7° | 109.5° |
| C1 | C15 | C20 | 129.3° | 126.1° |
| C15 | C1 | C6 | 131.9° | 128.0° |
| C15 | C20 | C53 | 119.4° | 120.1° |
| C15 | C20 | C49 | 121.6° | 120.1° |
| C52 | C53 | C20 | 121.6° | 119.9° |
| C53 | C52 | C51 | 117.1° | 120.1° |
| C52 | C53 | H26 | 119.2° | 120.1° |
| C53 | C20 | C49 | 119.0° | 119.8° |
| C20 | C53 | H26 | 119.2° | 120.0° |
| C4 | N5 | C6 | 113.4° | 118.3° |
| C4 | N5 | S24 | 116.3° | 120.9° |
| N5 | C4 | H3 | 109.4° | 109.5° |
| N5 | C4 | H4 | 109.4° | 109.6° |
| C1 | C6 | N5 | 106.4° | 107.2° |
| C1 | C6 | H5 | 110.2° | 110.0° |
| C1 | C6 | H6 | 110.2° | 109.9° |
| C52 | C51 | C50 | 122.3° | 120.2° |
| C52 | C51 | CL6 | 119.1° | 119.9° |
| C20 | C49 | C50 | 120.3° | 119.9° |
| C20 | C49 | H24 | 119.8° | 120.1° |
| N83 | C85 | C87 | 111.7° | 109.5° |
| N83 | C85 | H36 | 108.9° | 109.4° |
| N83 | C85 | H37 | 108.9° | 109.5° |
| C85 | N83 | H44 | 108.7° | 111.0° |
| C6 | N5 | S24 | 116.6° | 120.8° |
| N5 | C6 | H5 | 110.2° | 109.9° |
| N5 | C6 | H6 | 110.2° | 109.9° |
| C85 | C87 | C89 | 120.7° | 120.0° |
| C85 | C87 | C93 | 120.6° | 120.0° |
| C87 | C85 | H36 | 108.9° | 109.5° |
| C87 | C85 | H37 | 108.9° | 109.5° |
| C50 | C51 | CL6 | 118.6° | 119.9° |
| C51 | C50 | C49 | 119.7° | 120.1° |
| C51 | C50 | H25 | 120.2° | 120.0° |
| C50 | C49 | H24 | 119.8° | 120.0° |
| C49 | C50 | H25 | 120.1° | 119.9° |
| N5 | S24 | C28 | 107.1° | 104.5° |
| N5 | S24 | O26 | 106.5° | 104.3° |
| N5 | S24 | O30 | 106.8° | 104.3° |
| C28 | S24 | O26 | 108.6° | 110.6° |
| C28 | S24 | O30 | 108.6° | 110.5° |
| S24 | C28 | H9 | 109.5° | 109.5° |
| S24 | C28 | H10 | 109.5° | 109.5° |
| S24 | C28 | H11 | 109.5° | 109.5° |
| O26 | S24 | O30 | 118.7° | 121.0° |
| C89 | C87 | C93 | 118.6° | 120.0° |
| C87 | C89 | C90 | 120.6° | 120.0° |
| C87 | C89 | H38 | 119.7° | 120.0° |
| C87 | C93 | C92 | 120.9° | 120.0° |
| C87 | C93 | H42 | 119.6° | 120.0° |
| C89 | C90 | C91 | 120.3° | 120.0° |
| C90 | C89 | H38 | 119.7° | 120.0° |
| C89 | C90 | H39 | 119.8° | 120.0° |
| C93 | C92 | C91 | 120.0° | 120.0° |
| C93 | C92 | H41 | 120.0° | 120.0° |
| C92 | C93 | H42 | 119.6° | 120.0° |
| C90 | C91 | C92 | 119.7° | 120.0° |
| C91 | C90 | H39 | 119.9° | 120.0° |
| C90 | C91 | H40 | 120.2° | 120.0° |
| C92 | C91 | H40 | 120.2° | 120.0° |
| C91 | C92 | H41 | 120.0° | 120.0° |
| H1 | C3 | H2 | 109.5° | 109.7° |
| H3 | C4 | H4 | 109.5° | 109.6° |
| H5 | C6 | H6 | 109.5° | 109.9° |
| H7 | C22 | H8 | 109.5° | 109.4° |
| H9 | C28 | H10 | 109.4° | 109.5° |
| H9 | C28 | H11 | 109.5° | 109.5° |
| H10 | C28 | H11 | 109.5° | 109.4° |
| H12 | C32 | H13 | 109.5° | 109.5° |
| H14 | C34 | H15 | 109.5° | 109.5° |
| H16 | C38 | H17 | 109.5° | 109.5° |
| H18 | C39 | H19 | 109.5° | 109.5° |
| H20 | C41 | H21 | 109.5° | 109.5° |
| H22 | C42 | H23 | 109.4° | 109.6° |
| H27 | C62 | H28 | 109.5° | 109.5° |
| H29 | C64 | H30 | 109.5° | 109.5° |
| H34 | C81 | H35 | 109.5° | 109.4° |
| H36 | C85 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O40 | C41 | C42 | H20 | 120.3° | 119.9° |
| O40 | C41 | C42 | H21 | 120.4° | 120.0° |
| C41 | O40 | C39 | C38 | 46.6° | 58.7° |
| O40 | C41 | C42 | N36 | 14.5° | 56.8° |
| C41 | O40 | C39 | H18 | 73.7° | 61.3° |
| C41 | O40 | C39 | H19 | 167.0° | 178.6° |
| O40 | C41 | H20 | H21 | 118.9° | 120.1° |
| O40 | C41 | C42 | H22 | 105.6° | 176.7° |
| O40 | C41 | C42 | H23 | 134.5° | 63.1° |
| C39 | O40 | C41 | C42 | 64.2° | 58.7° |
| O40 | C39 | C38 | H18 | 120.4° | 120.0° |
| O40 | C39 | C38 | H19 | 120.3° | 120.0° |
| O40 | C39 | C38 | N36 | 16.1° | 56.9° |
| O40 | C39 | C38 | H16 | 104.0° | 63.1° |
| O40 | C39 | C38 | H17 | 136.2° | 176.8° |
| O40 | C39 | H18 | H19 | 118.9° | 120.2° |
| C39 | O40 | C41 | H20 | 175.4° | 178.6° |
| C39 | O40 | C41 | H21 | 56.1° | 61.3° |
| C41 | C42 | N36 | H22 | 120.1° | 119.9° |
| C41 | C42 | N36 | H23 | 120.1° | 120.0° |
| C41 | C42 | N36 | C38 | 47.4° | 58.6° |
| C41 | C42 | N36 | C34 | 170.2° | 177.6° |
| C42 | C41 | H20 | H21 | 118.9° | 120.1° |
| C41 | C42 | H22 | H23 | 119.8° | 120.2° |
| C39 | C38 | N36 | C42 | 64.7° | 58.6° |
| C39 | C38 | N36 | H16 | 120.1° | 120.0° |
| C39 | C38 | N36 | H17 | 120.1° | 120.0° |
| C39 | C38 | N36 | C34 | 172.6° | 177.6° |
| C39 | C38 | H16 | H17 | 119.6° | 120.1° |
| C38 | C39 | H18 | H19 | 119.0° | 120.0° |
| C42 | N36 | C38 | C34 | 122.7° | 123.8° |
| C42 | N36 | C34 | C32 | 84.9° | 170.0° |
| C42 | N36 | C34 | H14 | 154.3° | 70.0° |
| C42 | N36 | C34 | H15 | 35.8° | 50.0° |
| C42 | N36 | C38 | H16 | 55.4° | 61.4° |
| C42 | N36 | C38 | H17 | 175.2° | 178.6° |
| N36 | C42 | C41 | H20 | 134.8° | 176.8° |
| N36 | C42 | C41 | H21 | 105.9° | 63.1° |
| N36 | C42 | H22 | H23 | 119.8° | 120.1° |
| C38 | N36 | C34 | C32 | 36.1° | 66.3° |
| C38 | N36 | C34 | H14 | 84.7° | 53.6° |
| C38 | N36 | C34 | H15 | 156.9° | 173.7° |
| N36 | C38 | H16 | H17 | 119.6° | 120.1° |
| N36 | C38 | C39 | H18 | 136.5° | 63.1° |
| N36 | C38 | C39 | H19 | 104.2° | 176.8° |
| C38 | N36 | C42 | H22 | 167.5° | 178.5° |
| C38 | N36 | C42 | H23 | 72.7° | 61.4° |
| N36 | C34 | C32 | H14 | 120.8° | 120.0° |
| N36 | C34 | C32 | H15 | 120.8° | 120.0° |
| N36 | C34 | C32 | C22 | 174.2° | 180.0° |
| N36 | C34 | C32 | H12 | 64.8° | 60.1° |
| N36 | C34 | C32 | H13 | 53.3° | 60.0° |
| N36 | C34 | H14 | H15 | 117.5° | 120.0° |
| C34 | N36 | C38 | H16 | 67.3° | 62.5° |
| C34 | N36 | C38 | H17 | 52.5° | 57.6° |
| C34 | N36 | C42 | H22 | 69.7° | 57.7° |
| C34 | N36 | C42 | H23 | 50.1° | 62.4° |
| C34 | C32 | C22 | H12 | 121.0° | 120.0° |
| C34 | C32 | C22 | H13 | 120.9° | 120.0° |
| C34 | C32 | C22 | N13 | 53.8° | 180.0° |
| C34 | C32 | C22 | H7 | 66.7° | 60.0° |
| C34 | C32 | C22 | H8 | 174.3° | 60.0° |
| C34 | C32 | H12 | H13 | 117.1° | 120.1° |
| C32 | C34 | H14 | H15 | 117.5° | 120.0° |
| C32 | C22 | N13 | H7 | 120.5° | 120.0° |
| C32 | C22 | N13 | H8 | 120.5° | 120.1° |
| C32 | C22 | N13 | N14 | 62.7° | 90.0° |
| C32 | C22 | N13 | C2 | 117.4° | 90.2° |
| C32 | C22 | H7 | H8 | 118.4° | 120.0° |
| C22 | C32 | H12 | H13 | 117.1° | 120.0° |
| C22 | C32 | C34 | H14 | 53.5° | 60.0° |
| C22 | C32 | C34 | H15 | 64.9° | 60.0° |
| C22 | N13 | N14 | C2 | 179.9° | 179.8° |
| C22 | N13 | N14 | C15 | 179.8° | 179.9° |
| C22 | N13 | C2 | C3 | 0.4° | 0.1° |
| C22 | N13 | C2 | C1 | 180.0° | 180.0° |
| N13 | C22 | H7 | H8 | 118.4° | 120.0° |
| N13 | C22 | C32 | H12 | 174.7° | 60.0° |
| N13 | C22 | C32 | H13 | 67.1° | 60.0° |
| C69 | C81 | N83 | H34 | 120.4° | 120.0° |
| C69 | C81 | N83 | H35 | 120.3° | 120.0° |
| C81 | C69 | C68 | C70 | 179.7° | 180.0° |
| C81 | C69 | C68 | C66 | 179.8° | 180.0° |
| C81 | C69 | C70 | C71 | 179.9° | 180.0° |
| C81 | C69 | C70 | CL9 | 0.4° | 0.1° |
| C69 | C81 | N83 | C85 | 113.9° | 180.0° |
| C81 | C69 | C68 | H31 | 0.2° | 0.0° |
| C69 | C81 | H34 | H35 | 119.0° | 120.0° |
| C69 | C81 | N83 | H44 | 6.5° | 56.1° |
| N83 | C81 | C69 | C68 | 91.7° | 105.0° |
| N83 | C81 | C69 | C70 | 88.0° | 75.0° |
| C81 | N83 | C85 | H44 | 120.5° | 124.0° |
| C81 | N83 | C85 | C87 | 173.7° | 180.0° |
| N83 | C81 | H34 | H35 | 119.0° | 119.9° |
| C81 | N83 | C85 | H36 | 65.9° | 60.0° |
| C81 | N83 | C85 | H37 | 53.4° | 60.0° |
| N14 | N13 | C2 | C3 | 179.8° | 179.7° |
| N14 | N13 | C2 | C1 | 0.1° | 0.2° |
| N13 | N14 | C15 | C1 | 0.3° | 0.3° |
| N13 | N14 | C15 | C20 | 179.7° | 179.8° |
| N14 | N13 | C22 | H7 | 176.7° | 150.0° |
| N14 | N13 | C22 | H8 | 57.8° | 30.1° |
| C2 | N13 | N14 | C15 | 0.1° | 0.3° |
| N13 | C2 | C3 | C1 | 179.6° | 179.8° |
| N13 | C2 | C3 | C4 | 171.8° | 162.2° |
| N13 | C2 | C1 | C15 | 0.3° | 0.0° |
| N13 | C2 | C1 | C6 | 180.0° | 179.7° |
| N13 | C2 | C3 | H1 | 51.9° | 78.0° |
| N13 | C2 | C3 | H2 | 68.3° | 42.5° |
| C2 | N13 | C22 | H7 | 3.1° | 29.7° |
| C2 | N13 | C22 | H8 | 122.0° | 149.7° |
| C69 | C68 | C66 | H31 | 180.0° | 180.0° |
| C69 | C68 | C66 | C64 | 179.9° | 180.0° |
| C69 | C68 | C66 | C72 | 0.0° | 0.3° |
| C68 | C69 | C70 | C71 | 0.2° | 0.1° |
| C68 | C69 | C70 | CL9 | 180.0° | 180.0° |
| C68 | C69 | C81 | H34 | 28.6° | 135.0° |
| C68 | C69 | C81 | H35 | 148.0° | 15.0° |
| C68 | C66 | C64 | C72 | 179.9° | 179.7° |
| C68 | C66 | C64 | C62 | 39.0° | 89.7° |
| C66 | C68 | C69 | C70 | 0.1° | 0.0° |
| C68 | C66 | C72 | C71 | 0.0° | 0.6° |
| C68 | C66 | C64 | H29 | 159.5° | 150.3° |
| C68 | C66 | C64 | H30 | 81.4° | 30.2° |
| C68 | C66 | C72 | H33 | 180.0° | 179.7° |
| C66 | C64 | C62 | H29 | 120.4° | 120.0° |
| C66 | C64 | C62 | H30 | 120.4° | 120.0° |
| C64 | C66 | C72 | C71 | 179.9° | 179.7° |
| C66 | C64 | C62 | C52 | 157.2° | 180.0° |
| C66 | C64 | C62 | H27 | 82.3° | 60.0° |
| C66 | C64 | C62 | H28 | 36.8° | 60.0° |
| C66 | C64 | H29 | H30 | 118.6° | 120.0° |
| C64 | C66 | C68 | H31 | 0.1° | 0.0° |
| C64 | C66 | C72 | H33 | 0.1° | 0.0° |
| C62 | C64 | C66 | C72 | 140.9° | 90.0° |
| C64 | C62 | C52 | H27 | 120.4° | 120.0° |
| C64 | C62 | C52 | H28 | 120.4° | 119.9° |
| C64 | C62 | C52 | C53 | 0.8° | 100.2° |
| C64 | C62 | C52 | C51 | 179.2° | 80.0° |
| C64 | C62 | H27 | H28 | 118.6° | 120.0° |
| C62 | C64 | H29 | H30 | 118.7° | 120.0° |
| C69 | C70 | C71 | CL9 | 179.8° | 179.9° |
| C69 | C70 | C71 | C72 | 0.1° | 0.3° |
| C70 | C69 | C68 | H31 | 179.9° | 180.0° |
| C69 | C70 | C71 | H32 | 179.9° | 180.0° |
| C70 | C69 | C81 | H34 | 151.7° | 45.0° |
| C70 | C69 | C81 | H35 | 32.3° | 165.0° |
| C66 | C72 | C71 | C70 | 0.0° | 0.6° |
| C66 | C72 | C71 | H33 | 180.0° | 179.7° |
| C72 | C66 | C64 | H29 | 20.5° | 30.0° |
| C72 | C66 | C64 | H30 | 98.7° | 150.1° |
| C72 | C66 | C68 | H31 | 180.0° | 179.7° |
| C66 | C72 | C71 | H32 | 180.0° | 179.7° |
| N14 | C15 | C1 | C2 | 0.4° | 0.2° |
| N14 | C15 | C1 | C20 | 179.3° | 179.9° |
| N14 | C15 | C20 | C53 | 131.0° | 35.4° |
| N14 | C15 | C1 | C6 | 179.9° | 179.9° |
| N14 | C15 | C20 | C49 | 48.8° | 144.9° |
| C70 | C71 | C72 | H32 | 180.0° | 179.7° |
| C70 | C71 | C72 | H33 | 180.0° | 179.7° |
| CL9 | C70 | C71 | C72 | 179.9° | 179.8° |
| CL9 | C70 | C71 | H32 | 0.1° | 0.1° |
| C2 | C3 | C4 | H1 | 119.9° | 119.8° |
| C2 | C3 | C4 | H2 | 119.9° | 119.8° |
| C3 | C2 | C1 | C15 | 180.0° | 179.8° |
| C2 | C3 | C4 | N5 | 38.6° | 45.5° |
| C3 | C2 | C1 | C6 | 0.3° | 0.5° |
| C2 | C3 | H1 | H2 | 120.3° | 120.4° |
| C2 | C3 | C4 | H3 | 81.4° | 165.3° |
| C2 | C3 | C4 | H4 | 158.7° | 74.5° |
| C4 | C3 | C2 | C1 | 7.8° | 18.0° |
| C3 | C4 | N5 | H3 | 120.0° | 119.9° |
| C3 | C4 | N5 | H4 | 120.0° | 119.9° |
| C3 | C4 | N5 | C6 | 68.3° | 64.5° |
| C3 | C4 | N5 | S24 | 152.4° | 115.5° |
| C4 | C3 | H1 | H2 | 120.3° | 120.3° |
| C3 | C4 | H3 | H4 | 119.8° | 120.1° |
| C2 | C1 | C15 | C6 | 179.7° | 179.7° |
| C2 | C1 | C15 | C20 | 179.7° | 179.9° |
| C2 | C1 | C6 | N5 | 22.8° | 11.2° |
| C1 | C2 | C3 | H1 | 127.7° | 101.8° |
| C1 | C2 | C3 | H2 | 112.1° | 137.7° |
| C2 | C1 | C6 | H5 | 142.3° | 108.3° |
| C2 | C1 | C6 | H6 | 96.8° | 130.7° |
| C62 | C52 | C53 | C51 | 180.0° | 179.8° |
| C62 | C52 | C53 | C20 | 180.0° | 179.7° |
| C62 | C52 | C51 | C50 | 179.9° | 180.0° |
| C62 | C52 | C51 | CL6 | 0.1° | 0.0° |
| C62 | C52 | C53 | H26 | 0.0° | 0.2° |
| C52 | C62 | H27 | H28 | 118.6° | 120.0° |
| C52 | C62 | C64 | H29 | 36.8° | 60.0° |
| C52 | C62 | C64 | H30 | 82.3° | 60.0° |
| C1 | C15 | C20 | C53 | 48.3° | 144.7° |
| C1 | C15 | C20 | C49 | 132.0° | 35.0° |
| C15 | C1 | C6 | N5 | 156.9° | 169.2° |
| C15 | C1 | C6 | H5 | 37.3° | 71.3° |
| C15 | C1 | C6 | H6 | 83.6° | 49.7° |
| C15 | C20 | C53 | C52 | 179.8° | 179.8° |
| C15 | C20 | C53 | C49 | 179.7° | 179.7° |
| C20 | C15 | C1 | C6 | 0.6° | 0.3° |
| C15 | C20 | C49 | C50 | 179.8° | 180.0° |
| C15 | C20 | C49 | H24 | 0.2° | 0.1° |
| C15 | C20 | C53 | H26 | 0.2° | 0.3° |
| C52 | C53 | C20 | H26 | 180.0° | 179.5° |
| C52 | C53 | C20 | C49 | 0.0° | 0.5° |
| C53 | C52 | C51 | C50 | 0.1° | 0.2° |
| C53 | C52 | C51 | CL6 | 179.9° | 179.7° |
| C53 | C52 | C62 | H27 | 119.7° | 139.8° |
| C53 | C52 | C62 | H28 | 121.2° | 19.7° |
| C20 | C53 | C52 | C51 | 0.0° | 0.5° |
| C53 | C20 | C49 | C50 | 0.1° | 0.3° |
| C53 | C20 | C49 | H24 | 179.9° | 179.8° |
| C4 | N5 | C6 | C1 | 57.0° | 44.3° |
| C4 | N5 | C6 | S24 | 139.1° | 180.0° |
| C4 | N5 | S24 | C28 | 31.0° | 90.0° |
| C4 | N5 | S24 | O26 | 147.0° | 26.1° |
| C4 | N5 | S24 | O30 | 85.2° | 153.9° |
| N5 | C4 | C3 | H1 | 158.5° | 74.4° |
| N5 | C4 | C3 | H2 | 81.3° | 165.2° |
| N5 | C4 | H3 | H4 | 119.9° | 120.2° |
| C4 | N5 | C6 | H5 | 176.5° | 75.2° |
| C4 | N5 | C6 | H6 | 62.6° | 163.7° |
| C1 | C6 | N5 | H5 | 119.5° | 119.5° |
| C1 | C6 | N5 | H6 | 119.5° | 119.4° |
| C1 | C6 | N5 | S24 | 163.9° | 135.8° |
| C1 | C6 | H5 | H6 | 121.4° | 121.1° |
| C52 | C51 | C50 | CL6 | 179.8° | 180.0° |
| C52 | C51 | C50 | C49 | 0.1° | 0.0° |
| C52 | C51 | C50 | H25 | 180.0° | 180.0° |
| C51 | C52 | C53 | H26 | 180.0° | 180.0° |
| C51 | C52 | C62 | H27 | 60.4° | 40.0° |
| C51 | C52 | C62 | H28 | 58.7° | 160.1° |
| C20 | C49 | C50 | C51 | 0.0° | 0.0° |
| C20 | C49 | C50 | H24 | 180.0° | 180.0° |
| C20 | C49 | C50 | H25 | 180.0° | 180.0° |
| C49 | C20 | C53 | H26 | 180.0° | 180.0° |
| N83 | C85 | C87 | H36 | 120.3° | 119.9° |
| N83 | C85 | C87 | H37 | 120.3° | 120.0° |
| N83 | C85 | C87 | C89 | 94.3° | 90.1° |
| N83 | C85 | C87 | C93 | 85.3° | 90.3° |
| C85 | N83 | C81 | H34 | 125.8° | 60.0° |
| C85 | N83 | C81 | H35 | 6.4° | 60.0° |
| N83 | C85 | H36 | H37 | 119.0° | 120.0° |
| C6 | N5 | S24 | C28 | 107.0° | 90.0° |
| C6 | N5 | S24 | O26 | 9.0° | 153.9° |
| C6 | N5 | S24 | O30 | 136.8° | 26.1° |
| C6 | N5 | C4 | H3 | 51.7° | 175.6° |
| C6 | N5 | C4 | H4 | 171.6° | 55.4° |
| N5 | C6 | H5 | H6 | 121.4° | 121.1° |
| C85 | C87 | C89 | C93 | 179.6° | 179.7° |
| C85 | C87 | C89 | C90 | 179.8° | 180.0° |
| C85 | C87 | C93 | C92 | 179.8° | 179.8° |
| C87 | C85 | H36 | H37 | 119.0° | 120.0° |
| C85 | C87 | C89 | H38 | 0.1° | 0.1° |
| C85 | C87 | C93 | H42 | 0.2° | 0.0° |
| C87 | C85 | N83 | H44 | 53.3° | 56.0° |
| C51 | C50 | C49 | H25 | 180.0° | 179.9° |
| C51 | C50 | C49 | H24 | 180.0° | 179.9° |
| CL6 | C51 | C50 | C49 | 179.9° | 180.0° |
| CL6 | C51 | C50 | H25 | 0.2° | 0.1° |
| N5 | S24 | C28 | O26 | 114.6° | 111.6° |
| N5 | S24 | C28 | O30 | 115.0° | 111.7° |
| N5 | S24 | O26 | O30 | 120.4° | 116.8° |
| S24 | N5 | C4 | H3 | 87.6° | 4.4° |
| S24 | N5 | C4 | H4 | 32.4° | 124.6° |
| S24 | N5 | C6 | H5 | 44.4° | 104.7° |
| S24 | N5 | C6 | H6 | 76.6° | 16.3° |
| N5 | S24 | C28 | H9 | 180.0° | 60.0° |
| N5 | S24 | C28 | H10 | 60.0° | 180.0° |
| N5 | S24 | C28 | H11 | 60.0° | 60.0° |
| C28 | S24 | O26 | O30 | 124.6° | 131.5° |
| S24 | C28 | H9 | H10 | 120.0° | 120.0° |
| S24 | C28 | H9 | H11 | 120.0° | 120.1° |
| S24 | C28 | H10 | H11 | 120.0° | 120.0° |
| O26 | S24 | C28 | H9 | 65.4° | 171.7° |
| O26 | S24 | C28 | H10 | 54.6° | 68.3° |
| O26 | S24 | C28 | H11 | 174.6° | 51.6° |
| O30 | S24 | C28 | H9 | 65.1° | 51.6° |
| O30 | S24 | C28 | H10 | 175.0° | 68.4° |
| O30 | S24 | C28 | H11 | 55.0° | 171.7° |
| C87 | C89 | C90 | H38 | 180.0° | 179.9° |
| C89 | C87 | C93 | C92 | 0.1° | 0.5° |
| C87 | C89 | C90 | C91 | 0.1° | 0.0° |
| C89 | C87 | C85 | H36 | 26.0° | 150.0° |
| C89 | C87 | C85 | H37 | 145.3° | 30.0° |
| C87 | C89 | C90 | H39 | 179.9° | 179.9° |
| C89 | C87 | C93 | H42 | 179.9° | 179.7° |
| C93 | C87 | C89 | C90 | 0.2° | 0.3° |
| C87 | C93 | C92 | H42 | 180.0° | 179.8° |
| C87 | C93 | C92 | C91 | 0.0° | 0.4° |
| C93 | C87 | C85 | H36 | 154.4° | 29.7° |
| C93 | C87 | C85 | H37 | 35.0° | 149.7° |
| C93 | C87 | C89 | H38 | 179.8° | 179.7° |
| C87 | C93 | C92 | H41 | 180.0° | 179.7° |
| C89 | C90 | C91 | H39 | 180.0° | 180.0° |
| C89 | C90 | C91 | C92 | 0.0° | 0.1° |
| C89 | C90 | C91 | H40 | 180.0° | 180.0° |
| C93 | C92 | C91 | C90 | 0.0° | 0.1° |
| C93 | C92 | C91 | H41 | 180.0° | 179.9° |
| C93 | C92 | C91 | H40 | 180.0° | 179.8° |
| C90 | C91 | C92 | H40 | 180.0° | 179.9° |
| C91 | C90 | C89 | H38 | 179.9° | 179.9° |
| C90 | C91 | C92 | H41 | 179.9° | 180.0° |
| C92 | C91 | C90 | H39 | 180.0° | 179.9° |
| C91 | C92 | C93 | H42 | 180.0° | 179.8° |
| H1 | C3 | C4 | H3 | 38.4° | 45.5° |
| H1 | C3 | C4 | H4 | 81.4° | 165.7° |
| H2 | C3 | C4 | H3 | 158.7° | 74.9° |
| H2 | C3 | C4 | H4 | 38.8° | 45.3° |
| H7 | C22 | C32 | H12 | 54.2° | 180.0° |
| H7 | C22 | C32 | H13 | 172.4° | 60.0° |
| H8 | C22 | C32 | H12 | 64.7° | 60.0° |
| H8 | C22 | C32 | H13 | 53.4° | 180.0° |
| H9 | C28 | H10 | H11 | 120.0° | 120.0° |
| H12 | C32 | C34 | H14 | 174.4° | 180.0° |
| H12 | C32 | C34 | H15 | 56.0° | 60.0° |
| H13 | C32 | C34 | H14 | 67.5° | 60.0° |
| H13 | C32 | C34 | H15 | 174.1° | 180.0° |
| H16 | C38 | C39 | H18 | 16.4° | 176.9° |
| H16 | C38 | C39 | H19 | 135.7° | 56.9° |
| H17 | C38 | C39 | H18 | 103.4° | 56.8° |
| H17 | C38 | C39 | H19 | 15.9° | 63.2° |
| H20 | C41 | C42 | H22 | 14.7° | 63.3° |
| H20 | C41 | C42 | H23 | 105.1° | 56.9° |
| H21 | C41 | C42 | H22 | 134.0° | 56.7° |
| H21 | C41 | C42 | H23 | 14.1° | 176.9° |
| H24 | C49 | C50 | H25 | 0.0° | 0.0° |
| H27 | C62 | C64 | H29 | 157.2° | 180.0° |
| H27 | C62 | C64 | H30 | 38.1° | 60.0° |
| H28 | C62 | C64 | H29 | 83.7° | 60.0° |
| H28 | C62 | C64 | H30 | 157.2° | 180.0° |
| H32 | C71 | C72 | H33 | 0.0° | 0.0° |
| H34 | C81 | N83 | H44 | 113.8° | 176.1° |
| H35 | C81 | N83 | H44 | 126.8° | 64.0° |
| H36 | C85 | N83 | H44 | 173.6° | 63.9° |
| H37 | C85 | N83 | H44 | 67.1° | 176.1° |
| H38 | C89 | C90 | H39 | 0.2° | 0.0° |
| H39 | C90 | C91 | H40 | 0.0° | 0.1° |
| H40 | C91 | C92 | H41 | 0.0° | 0.1° |
| H41 | C92 | C93 | H42 | 0.0° | 0.1° |
