BJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | O1 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C5 | N4 | sing | 1.47Å | 1.48Å | |
| C3 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C13 | sing | 1.47Å | 1.49Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | N19 | sing | 1.46Å | 1.46Å | |
| C81 | O79 | sing | 1.43Å | 1.43Å | |
| O79 | C70 | sing | 1.36Å | 1.37Å | |
| C83 | C71 | sing | 1.51Å | 1.51Å | |
| C83 | N85 | sing | 1.47Å | 1.47Å | |
| N19 | N21 | sing | 1.40Å | 1.37Å | Aromatic |
| N19 | C24 | sing | 1.35Å | 1.36Å | Aromatic |
| C70 | C71 | doub | 1.39Å | 1.40Å | Aromatic |
| C70 | C69 | sing | 1.39Å | 1.39Å | Aromatic |
| C71 | C72 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C24 | sing | 1.51Å | 1.50Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| N21 | C22 | doub | 1.32Å | 1.33Å | Aromatic |
| C69 | C68 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.35Å | 1.35Å | Aromatic |
| C72 | C66 | doub | 1.40Å | 1.39Å | Aromatic |
| C68 | C66 | sing | 1.40Å | 1.39Å | Aromatic |
| C66 | C64 | sing | 1.43Å | 1.44Å | |
| C31 | N32 | sing | 1.47Å | 1.47Å | |
| C22 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C39 | sing | 1.48Å | 1.47Å | |
| C64 | C62 | trip | 1.17Å | 1.20Å | |
| C23 | C33 | sing | 1.51Å | 1.50Å | |
| C49 | C39 | doub | 1.39Å | 1.39Å | Aromatic |
| C49 | C50 | sing | 1.40Å | 1.39Å | Aromatic |
| C62 | C50 | sing | 1.43Å | 1.43Å | |
| C39 | C53 | sing | 1.39Å | 1.39Å | Aromatic |
| C50 | C51 | doub | 1.40Å | 1.40Å | Aromatic |
| C33 | N32 | sing | 1.47Å | 1.48Å | |
| N85 | C87 | sing | 1.47Å | 1.47Å | |
| C53 | C52 | doub | 1.38Å | 1.39Å | Aromatic |
| N32 | S41 | sing | 1.66Å | 1.62Å | |
| C51 | C52 | sing | 1.38Å | 1.39Å | Aromatic |
| C51 | CL6 | sing | 1.74Å | 1.75Å | |
| C87 | C89 | sing | 1.51Å | 1.51Å | |
| C45 | S41 | sing | 1.81Å | 1.75Å | |
| S41 | O47 | doub | 1.42Å | 1.43Å | |
| S41 | O43 | doub | 1.42Å | 1.43Å | |
| C89 | C95 | doub | 1.38Å | 1.39Å | Aromatic |
| C89 | C91 | sing | 1.38Å | 1.40Å | Aromatic |
| C95 | C94 | sing | 1.38Å | 1.39Å | Aromatic |
| C91 | C92 | doub | 1.38Å | 1.38Å | Aromatic |
| C94 | C93 | doub | 1.38Å | 1.38Å | Aromatic |
| C92 | C93 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.09Å | 1.10Å | |
| C45 | H21 | sing | 1.09Å | 1.10Å | |
| C45 | H22 | sing | 1.09Å | 1.10Å | |
| C45 | H23 | sing | 1.09Å | 1.10Å | |
| C49 | H24 | sing | 1.08Å | 1.08Å | |
| C52 | H25 | sing | 1.08Å | 1.08Å | |
| C53 | H26 | sing | 1.08Å | 1.08Å | |
| C68 | H27 | sing | 1.08Å | 1.08Å | |
| C69 | H28 | sing | 1.08Å | 1.08Å | |
| C72 | H29 | sing | 1.08Å | 1.08Å | |
| C81 | H30 | sing | 1.09Å | 1.10Å | |
| C81 | H31 | sing | 1.09Å | 1.10Å | |
| C81 | H32 | sing | 1.09Å | 1.10Å | |
| C83 | H33 | sing | 1.09Å | 1.10Å | |
| C83 | H34 | sing | 1.09Å | 1.10Å | |
| C87 | H35 | sing | 1.09Å | 1.10Å | |
| C87 | H36 | sing | 1.09Å | 1.10Å | |
| C91 | H37 | sing | 1.08Å | 1.08Å | |
| C92 | H38 | sing | 1.08Å | 1.08Å | |
| C93 | H39 | sing | 1.08Å | 1.08Å | |
| C94 | H40 | sing | 1.08Å | 1.08Å | |
| C95 | H41 | sing | 1.08Å | 1.08Å | |
| N85 | H43 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C5 | 111.9° | 109.3° |
| C6 | O1 | C2 | 109.4° | 113.7° |
| O1 | C6 | H3 | 108.8° | 109.5° |
| O1 | C6 | H4 | 108.9° | 109.5° |
| C6 | C5 | N4 | 110.7° | 109.2° |
| C5 | C6 | H3 | 108.9° | 109.5° |
| C5 | C6 | H4 | 108.9° | 109.5° |
| C6 | C5 | H5 | 109.2° | 109.5° |
| C6 | C5 | H6 | 109.2° | 109.5° |
| O1 | C2 | C3 | 111.6° | 109.2° |
| O1 | C2 | H1 | 108.9° | 109.5° |
| O1 | C2 | H2 | 109.0° | 109.5° |
| C2 | C3 | N4 | 110.5° | 109.2° |
| C3 | C2 | H1 | 108.9° | 109.5° |
| C3 | C2 | H2 | 108.9° | 109.5° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| C2 | C3 | H8 | 109.2° | 109.5° |
| C5 | N4 | C3 | 110.1° | 110.8° |
| C5 | N4 | C13 | 111.8° | 111.0° |
| N4 | C5 | H5 | 109.2° | 109.5° |
| N4 | C5 | H6 | 109.2° | 109.5° |
| C3 | N4 | C13 | 112.6° | 111.0° |
| N4 | C3 | H7 | 109.2° | 109.5° |
| N4 | C3 | H8 | 109.2° | 109.5° |
| N4 | C13 | C15 | 116.0° | 109.5° |
| N4 | C13 | H11 | 107.8° | 109.4° |
| N4 | C13 | H12 | 107.8° | 109.5° |
| C13 | C15 | C17 | 112.9° | 109.5° |
| C13 | C15 | H9 | 108.6° | 109.5° |
| C13 | C15 | H10 | 108.6° | 109.4° |
| C15 | C13 | H11 | 107.8° | 109.5° |
| C15 | C13 | H12 | 107.8° | 109.5° |
| C15 | C17 | N19 | 111.5° | 109.5° |
| C17 | C15 | H9 | 108.6° | 109.5° |
| C17 | C15 | H10 | 108.6° | 109.5° |
| C15 | C17 | H13 | 108.9° | 109.5° |
| C15 | C17 | H14 | 109.0° | 109.4° |
| C17 | N19 | N21 | 118.8° | 125.9° |
| C17 | N19 | C24 | 129.2° | 126.0° |
| N19 | C17 | H13 | 109.0° | 109.5° |
| N19 | C17 | H14 | 108.9° | 109.4° |
| C81 | O79 | C70 | 117.7° | 117.0° |
| O79 | C81 | H30 | 109.5° | 109.5° |
| O79 | C81 | H31 | 109.5° | 109.5° |
| O79 | C81 | H32 | 109.5° | 109.4° |
| O79 | C70 | C71 | 115.0° | 119.9° |
| O79 | C70 | C69 | 123.9° | 119.9° |
| C71 | C83 | N85 | 110.1° | 109.5° |
| C83 | C71 | C70 | 120.7° | 120.0° |
| C83 | C71 | C72 | 120.6° | 119.9° |
| C71 | C83 | H33 | 109.3° | 109.5° |
| C71 | C83 | H34 | 109.3° | 109.5° |
| C83 | N85 | C87 | 112.0° | 111.0° |
| N85 | C83 | H33 | 109.3° | 109.5° |
| N85 | C83 | H34 | 109.3° | 109.5° |
| C83 | N85 | H43 | 108.8° | 111.0° |
| N21 | N19 | C24 | 112.0° | 108.0° |
| N19 | N21 | C22 | 104.1° | 108.2° |
| N19 | C24 | C30 | 127.4° | 127.6° |
| N19 | C24 | C23 | 107.4° | 107.9° |
| C71 | C70 | C69 | 121.1° | 120.2° |
| C70 | C71 | C72 | 118.7° | 120.1° |
| C70 | C69 | C68 | 119.6° | 120.1° |
| C70 | C69 | H28 | 120.2° | 120.0° |
| C71 | C72 | C66 | 120.7° | 119.9° |
| C71 | C72 | H29 | 119.7° | 120.0° |
| C24 | C30 | C31 | 110.1° | 108.8° |
| C30 | C24 | C23 | 125.1° | 124.5° |
| C24 | C30 | H15 | 109.3° | 109.6° |
| C24 | C30 | H16 | 109.3° | 109.6° |
| C30 | C31 | N32 | 109.7° | 109.2° |
| C31 | C30 | H15 | 109.3° | 109.5° |
| C31 | C30 | H16 | 109.3° | 109.6° |
| C30 | C31 | H17 | 109.4° | 109.5° |
| C30 | C31 | H18 | 109.4° | 109.5° |
| N21 | C22 | C23 | 111.2° | 107.7° |
| N21 | C22 | C39 | 119.3° | 126.1° |
| C69 | C68 | C66 | 120.1° | 119.9° |
| C69 | C68 | H27 | 119.9° | 120.1° |
| C68 | C69 | H28 | 120.2° | 120.0° |
| C24 | C23 | C22 | 105.3° | 108.1° |
| C24 | C23 | C33 | 122.3° | 123.9° |
| C72 | C66 | C68 | 119.9° | 119.7° |
| C72 | C66 | C64 | 119.3° | 120.1° |
| C66 | C72 | H29 | 119.7° | 120.1° |
| C68 | C66 | C64 | 120.8° | 120.1° |
| C66 | C68 | H27 | 120.0° | 120.0° |
| C66 | C64 | C62 | 177.0° | 180.0° |
| C31 | N32 | C33 | 113.7° | 118.4° |
| C31 | N32 | S41 | 117.0° | 120.8° |
| N32 | C31 | H17 | 109.4° | 109.6° |
| N32 | C31 | H18 | 109.4° | 109.5° |
| C23 | C22 | C39 | 129.5° | 126.2° |
| C22 | C23 | C33 | 132.4° | 128.0° |
| C22 | C39 | C49 | 118.0° | 120.0° |
| C22 | C39 | C53 | 122.6° | 120.0° |
| C64 | C62 | C50 | 173.0° | 179.9° |
| C23 | C33 | N32 | 105.7° | 107.2° |
| C23 | C33 | H19 | 110.4° | 109.9° |
| C23 | C33 | H20 | 110.4° | 109.9° |
| C39 | C49 | C50 | 121.1° | 119.7° |
| C49 | C39 | C53 | 119.4° | 119.9° |
| C39 | C49 | H24 | 119.4° | 120.1° |
| C49 | C50 | C62 | 118.2° | 120.1° |
| C49 | C50 | C51 | 118.7° | 119.8° |
| C50 | C49 | H24 | 119.5° | 120.1° |
| C62 | C50 | C51 | 123.1° | 120.1° |
| C39 | C53 | C52 | 120.4° | 120.2° |
| C39 | C53 | H26 | 119.8° | 119.9° |
| C50 | C51 | C52 | 120.7° | 120.0° |
| C50 | C51 | CL6 | 120.4° | 120.0° |
| C33 | N32 | S41 | 121.8° | 120.8° |
| N32 | C33 | H19 | 110.4° | 110.0° |
| N32 | C33 | H20 | 110.4° | 109.9° |
| N85 | C87 | C89 | 113.6° | 109.5° |
| N85 | C87 | H35 | 108.4° | 109.5° |
| N85 | C87 | H36 | 108.4° | 109.5° |
| C87 | N85 | H43 | 108.9° | 110.9° |
| C53 | C52 | C51 | 119.8° | 120.3° |
| C53 | C52 | H25 | 120.1° | 119.8° |
| C52 | C53 | H26 | 119.8° | 119.9° |
| N32 | S41 | C45 | 107.3° | 104.4° |
| N32 | S41 | O47 | 106.8° | 104.3° |
| N32 | S41 | O43 | 106.3° | 104.3° |
| C52 | C51 | CL6 | 118.9° | 120.0° |
| C51 | C52 | H25 | 120.1° | 119.8° |
| C87 | C89 | C95 | 120.9° | 120.0° |
| C87 | C89 | C91 | 120.6° | 120.0° |
| C89 | C87 | H35 | 108.4° | 109.5° |
| C89 | C87 | H36 | 108.4° | 109.5° |
| C45 | S41 | O47 | 108.5° | 110.5° |
| C45 | S41 | O43 | 108.7° | 110.6° |
| S41 | C45 | H21 | 109.5° | 109.5° |
| S41 | C45 | H22 | 109.5° | 109.4° |
| S41 | C45 | H23 | 109.5° | 109.4° |
| O47 | S41 | O43 | 118.7° | 121.0° |
| C95 | C89 | C91 | 118.5° | 120.0° |
| C89 | C95 | C94 | 120.7° | 120.0° |
| C89 | C95 | H41 | 119.7° | 120.0° |
| C89 | C91 | C92 | 120.6° | 120.0° |
| C89 | C91 | H37 | 119.7° | 120.0° |
| C95 | C94 | C93 | 120.3° | 120.0° |
| C95 | C94 | H40 | 119.9° | 120.0° |
| C94 | C95 | H41 | 119.7° | 120.0° |
| C91 | C92 | C93 | 120.2° | 120.0° |
| C92 | C91 | H37 | 119.7° | 120.0° |
| C91 | C92 | H38 | 119.9° | 120.0° |
| C94 | C93 | C92 | 119.7° | 120.0° |
| C94 | C93 | H39 | 120.1° | 120.0° |
| C93 | C94 | H40 | 119.8° | 120.0° |
| C93 | C92 | H38 | 119.9° | 120.0° |
| C92 | C93 | H39 | 120.1° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.6° |
| H7 | C3 | H8 | 109.5° | 109.6° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H15 | C30 | H16 | 109.5° | 109.7° |
| H17 | C31 | H18 | 109.5° | 109.5° |
| H19 | C33 | H20 | 109.5° | 110.0° |
| H21 | C45 | H22 | 109.5° | 109.5° |
| H21 | C45 | H23 | 109.4° | 109.5° |
| H22 | C45 | H23 | 109.5° | 109.4° |
| H30 | C81 | H31 | 109.5° | 109.5° |
| H30 | C81 | H32 | 109.5° | 109.4° |
| H31 | C81 | H32 | 109.5° | 109.5° |
| H33 | C83 | H34 | 109.5° | 109.4° |
| H35 | C87 | H36 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C5 | H3 | 120.4° | 119.9° |
| O1 | C6 | C5 | H4 | 120.4° | 119.9° |
| C6 | O1 | C2 | C3 | 68.8° | 58.7° |
| O1 | C6 | C5 | N4 | 17.1° | 56.8° |
| C6 | O1 | C2 | H1 | 51.5° | 61.3° |
| C6 | O1 | C2 | H2 | 170.9° | 178.6° |
| O1 | C6 | H3 | H4 | 118.9° | 120.1° |
| O1 | C6 | C5 | H5 | 137.3° | 176.8° |
| O1 | C6 | C5 | H6 | 103.1° | 63.1° |
| C5 | C6 | O1 | C2 | 45.7° | 58.7° |
| C6 | C5 | N4 | H5 | 120.2° | 119.9° |
| C6 | C5 | N4 | H6 | 120.2° | 119.9° |
| C6 | C5 | N4 | C3 | 60.7° | 58.6° |
| C6 | C5 | N4 | C13 | 173.4° | 177.6° |
| C5 | C6 | H3 | H4 | 118.9° | 120.1° |
| C6 | C5 | H5 | H6 | 119.5° | 120.1° |
| O1 | C2 | C3 | H1 | 120.3° | 120.0° |
| O1 | C2 | C3 | H2 | 120.3° | 119.9° |
| O1 | C2 | C3 | N4 | 23.3° | 56.9° |
| O1 | C2 | H1 | H2 | 119.1° | 120.1° |
| C2 | O1 | C6 | H3 | 166.0° | 178.6° |
| C2 | O1 | C6 | H4 | 74.7° | 61.3° |
| O1 | C2 | C3 | H7 | 143.5° | 63.0° |
| O1 | C2 | C3 | H8 | 96.8° | 176.8° |
| C2 | C3 | N4 | C5 | 39.1° | 58.6° |
| C2 | C3 | N4 | H7 | 120.1° | 119.9° |
| C2 | C3 | N4 | H8 | 120.1° | 119.9° |
| C2 | C3 | N4 | C13 | 164.5° | 177.6° |
| C3 | C2 | H1 | H2 | 119.0° | 120.1° |
| C2 | C3 | H7 | H8 | 119.5° | 120.1° |
| C5 | N4 | C3 | C13 | 125.5° | 123.8° |
| C5 | N4 | C13 | C15 | 112.9° | 170.0° |
| N4 | C5 | C6 | H3 | 103.3° | 176.8° |
| N4 | C5 | C6 | H4 | 137.5° | 63.1° |
| N4 | C5 | H5 | H6 | 119.5° | 120.1° |
| C5 | N4 | C3 | H7 | 81.1° | 61.3° |
| C5 | N4 | C3 | H8 | 159.2° | 178.5° |
| C5 | N4 | C13 | H11 | 126.1° | 70.0° |
| C5 | N4 | C13 | H12 | 8.0° | 49.9° |
| C3 | N4 | C13 | C15 | 11.6° | 66.3° |
| N4 | C3 | C2 | H1 | 97.0° | 63.1° |
| N4 | C3 | C2 | H2 | 143.7° | 176.8° |
| C3 | N4 | C5 | H5 | 179.2° | 178.5° |
| C3 | N4 | C5 | H6 | 59.5° | 61.3° |
| N4 | C3 | H7 | H8 | 119.6° | 120.1° |
| C3 | N4 | C13 | H11 | 109.4° | 53.7° |
| C3 | N4 | C13 | H12 | 132.6° | 173.6° |
| N4 | C13 | C15 | H11 | 121.0° | 119.9° |
| N4 | C13 | C15 | H12 | 120.9° | 120.1° |
| N4 | C13 | C15 | C17 | 164.7° | 180.0° |
| C13 | N4 | C5 | H5 | 53.3° | 57.7° |
| C13 | N4 | C5 | H6 | 66.4° | 62.5° |
| C13 | N4 | C3 | H7 | 44.4° | 62.5° |
| C13 | N4 | C3 | H8 | 75.3° | 57.6° |
| N4 | C13 | C15 | H9 | 74.8° | 59.9° |
| N4 | C13 | C15 | H10 | 44.3° | 60.0° |
| N4 | C13 | H11 | H12 | 117.0° | 120.0° |
| C13 | C15 | C17 | H9 | 120.5° | 120.0° |
| C13 | C15 | C17 | H10 | 120.5° | 119.9° |
| C13 | C15 | C17 | N19 | 43.5° | 180.0° |
| C13 | C15 | H9 | H10 | 118.5° | 119.9° |
| C15 | C13 | H11 | H12 | 117.0° | 120.0° |
| C13 | C15 | C17 | H13 | 76.8° | 59.9° |
| C13 | C15 | C17 | H14 | 163.8° | 60.0° |
| C15 | C17 | N19 | H13 | 120.3° | 120.1° |
| C15 | C17 | N19 | H14 | 120.3° | 119.9° |
| C15 | C17 | N19 | N21 | 69.0° | 90.0° |
| C15 | C17 | N19 | C24 | 110.2° | 89.5° |
| C17 | C15 | H9 | H10 | 118.4° | 120.0° |
| C17 | C15 | C13 | H11 | 43.8° | 60.1° |
| C17 | C15 | C13 | H12 | 74.3° | 59.9° |
| C15 | C17 | H13 | H14 | 119.1° | 120.0° |
| C17 | N19 | N21 | C24 | 179.4° | 179.6° |
| C17 | N19 | C24 | C30 | 0.5° | 0.5° |
| C17 | N19 | N21 | C22 | 180.0° | 179.9° |
| C17 | N19 | C24 | C23 | 179.5° | 179.6° |
| N19 | C17 | C15 | H9 | 164.0° | 60.0° |
| N19 | C17 | C15 | H10 | 77.0° | 60.1° |
| N19 | C17 | H13 | H14 | 119.1° | 120.0° |
| C81 | O79 | C70 | C71 | 176.3° | 180.0° |
| C81 | O79 | C70 | C69 | 3.7° | 0.2° |
| O79 | C81 | H30 | H31 | 120.0° | 120.0° |
| O79 | C81 | H30 | H32 | 120.0° | 119.9° |
| O79 | C81 | H31 | H32 | 120.0° | 120.0° |
| O79 | C70 | C71 | C83 | 0.3° | 0.3° |
| O79 | C70 | C71 | C69 | 180.0° | 179.7° |
| O79 | C70 | C71 | C72 | 179.9° | 180.0° |
| O79 | C70 | C69 | C68 | 179.9° | 179.7° |
| O79 | C70 | C69 | H28 | 0.1° | 0.2° |
| C70 | O79 | C81 | H30 | 180.0° | 180.0° |
| C70 | O79 | C81 | H31 | 60.0° | 60.0° |
| C70 | O79 | C81 | H32 | 60.0° | 60.1° |
| C71 | C83 | N85 | H33 | 120.1° | 120.0° |
| C71 | C83 | N85 | H34 | 120.1° | 120.0° |
| C83 | C71 | C70 | C72 | 179.6° | 179.8° |
| C83 | C71 | C70 | C69 | 179.7° | 180.0° |
| C83 | C71 | C72 | C66 | 179.7° | 179.7° |
| C71 | C83 | N85 | C87 | 95.5° | 180.0° |
| C83 | C71 | C72 | H29 | 0.3° | 0.3° |
| C71 | C83 | H33 | H34 | 119.7° | 120.0° |
| C71 | C83 | N85 | H43 | 24.9° | 56.1° |
| N85 | C83 | C71 | C70 | 107.4° | 80.0° |
| N85 | C83 | C71 | C72 | 72.1° | 99.8° |
| C83 | N85 | C87 | H43 | 120.4° | 123.9° |
| C83 | N85 | C87 | C89 | 171.2° | 180.0° |
| N85 | C83 | H33 | H34 | 119.8° | 120.0° |
| C83 | N85 | C87 | H35 | 68.2° | 60.0° |
| C83 | N85 | C87 | H36 | 50.5° | 60.0° |
| N21 | N19 | C24 | C30 | 179.8° | 180.0° |
| N21 | N19 | C24 | C23 | 0.2° | 0.0° |
| N19 | N21 | C22 | C23 | 0.8° | 0.4° |
| N19 | N21 | C22 | C39 | 179.5° | 179.8° |
| N21 | N19 | C17 | H13 | 170.7° | 30.1° |
| N21 | N19 | C17 | H14 | 51.3° | 150.0° |
| N19 | C24 | C30 | C23 | 180.0° | 179.9° |
| N19 | C24 | C30 | C31 | 174.4° | 162.2° |
| C24 | N19 | N21 | C22 | 0.6° | 0.3° |
| N19 | C24 | C23 | C22 | 0.3° | 0.2° |
| N19 | C24 | C23 | C33 | 179.9° | 179.6° |
| C24 | N19 | C17 | H13 | 10.0° | 150.4° |
| C24 | N19 | C17 | H14 | 129.4° | 30.5° |
| N19 | C24 | C30 | H15 | 54.3° | 78.1° |
| N19 | C24 | C30 | H16 | 65.6° | 42.3° |
| C71 | C70 | C69 | C68 | 0.1° | 0.0° |
| C70 | C71 | C72 | C66 | 0.1° | 0.5° |
| C71 | C70 | C69 | H28 | 179.9° | 180.0° |
| C70 | C71 | C72 | H29 | 179.8° | 180.0° |
| C70 | C71 | C83 | H33 | 132.5° | 160.0° |
| C70 | C71 | C83 | H34 | 12.7° | 40.0° |
| C69 | C70 | C71 | C72 | 0.1° | 0.2° |
| C70 | C69 | C68 | H28 | 180.0° | 179.9° |
| C70 | C69 | C68 | C66 | 0.1° | 0.0° |
| C70 | C69 | C68 | H27 | 179.9° | 179.9° |
| C71 | C72 | C66 | H29 | 180.0° | 179.4° |
| C71 | C72 | C66 | C68 | 0.1° | 0.6° |
| C71 | C72 | C66 | C64 | 179.7° | 179.8° |
| C72 | C71 | C83 | H33 | 47.9° | 20.2° |
| C72 | C71 | C83 | H34 | 167.8° | 140.2° |
| C24 | C30 | C31 | H15 | 120.1° | 119.8° |
| C24 | C30 | C31 | H16 | 120.1° | 119.9° |
| C24 | C30 | C31 | N32 | 36.2° | 45.4° |
| C30 | C24 | C23 | C22 | 179.7° | 179.7° |
| C30 | C24 | C23 | C33 | 0.1° | 0.5° |
| C24 | C30 | H15 | H16 | 119.7° | 120.4° |
| C24 | C30 | C31 | H17 | 83.8° | 165.3° |
| C24 | C30 | C31 | H18 | 156.2° | 74.6° |
| C31 | C30 | C24 | C23 | 5.6° | 17.9° |
| C30 | C31 | N32 | H17 | 120.1° | 119.9° |
| C30 | C31 | N32 | H18 | 120.0° | 119.9° |
| C30 | C31 | N32 | C33 | 67.4° | 64.5° |
| C30 | C31 | N32 | S41 | 142.2° | 115.6° |
| C31 | C30 | H15 | H16 | 119.7° | 120.3° |
| C30 | C31 | H17 | H18 | 119.9° | 120.1° |
| N21 | C22 | C23 | C24 | 0.7° | 0.4° |
| N21 | C22 | C23 | C39 | 178.5° | 179.8° |
| N21 | C22 | C23 | C33 | 179.8° | 179.4° |
| N21 | C22 | C39 | C49 | 147.8° | 34.5° |
| N21 | C22 | C39 | C53 | 31.4° | 145.3° |
| C69 | C68 | C66 | C72 | 0.1° | 0.3° |
| C69 | C68 | C66 | H27 | 180.0° | 179.9° |
| C69 | C68 | C66 | C64 | 179.7° | 180.0° |
| C24 | C23 | C22 | C33 | 179.5° | 179.8° |
| C24 | C23 | C22 | C39 | 179.2° | 179.8° |
| C24 | C23 | C33 | N32 | 24.4° | 11.2° |
| C23 | C24 | C30 | H15 | 125.7° | 101.8° |
| C23 | C24 | C30 | H16 | 114.5° | 137.8° |
| C24 | C23 | C33 | H19 | 143.8° | 108.2° |
| C24 | C23 | C33 | H20 | 95.0° | 130.7° |
| C72 | C66 | C68 | C64 | 179.8° | 179.7° |
| C72 | C66 | C64 | C62 | 160.5° | 87.0° |
| C72 | C66 | C68 | H27 | 179.9° | 179.8° |
| C68 | C66 | C64 | C62 | 19.6° | 93.3° |
| C66 | C68 | C69 | H28 | 179.9° | 179.9° |
| C68 | C66 | C72 | H29 | 179.8° | 180.0° |
| C66 | C64 | C62 | C50 | 30.9° | 140.4° |
| C64 | C66 | C68 | H27 | 0.3° | 0.1° |
| C64 | C66 | C72 | H29 | 0.3° | 0.3° |
| C31 | N32 | C33 | C23 | 58.4° | 44.2° |
| C31 | N32 | C33 | S41 | 148.8° | 180.0° |
| C31 | N32 | S41 | C45 | 75.9° | 90.0° |
| C31 | N32 | S41 | O47 | 40.2° | 153.9° |
| C31 | N32 | S41 | O43 | 167.9° | 26.1° |
| N32 | C31 | C30 | H15 | 156.3° | 74.4° |
| N32 | C31 | C30 | H16 | 83.9° | 165.2° |
| N32 | C31 | H17 | H18 | 119.9° | 120.2° |
| C31 | N32 | C33 | H19 | 177.8° | 75.2° |
| C31 | N32 | C33 | H20 | 61.0° | 163.6° |
| C23 | C22 | C39 | C49 | 30.6° | 145.3° |
| C23 | C22 | C39 | C53 | 150.2° | 34.9° |
| C22 | C23 | C33 | N32 | 155.0° | 169.0° |
| C22 | C23 | C33 | H19 | 35.6° | 71.5° |
| C22 | C23 | C33 | H20 | 85.6° | 49.6° |
| C39 | C22 | C23 | C33 | 1.2° | 0.4° |
| C22 | C39 | C49 | C53 | 179.2° | 179.8° |
| C22 | C39 | C49 | C50 | 179.6° | 179.9° |
| C22 | C39 | C53 | C52 | 179.5° | 179.7° |
| C22 | C39 | C49 | H24 | 0.4° | 0.0° |
| C22 | C39 | C53 | H26 | 0.5° | 0.1° |
| C64 | C62 | C50 | C49 | 8.9° | 132.9° |
| C64 | C62 | C50 | C51 | 171.4° | 47.1° |
| C23 | C33 | N32 | H19 | 119.4° | 119.4° |
| C23 | C33 | N32 | H20 | 119.4° | 119.4° |
| C23 | C33 | N32 | S41 | 152.8° | 135.8° |
| C23 | C33 | H19 | H20 | 121.7° | 121.0° |
| C39 | C49 | C50 | H24 | 180.0° | 180.0° |
| C39 | C49 | C50 | C62 | 179.8° | 180.0° |
| C39 | C49 | C50 | C51 | 0.2° | 0.0° |
| C49 | C39 | C53 | C52 | 0.4° | 0.5° |
| C49 | C39 | C53 | H26 | 179.6° | 179.7° |
| C49 | C50 | C62 | C51 | 179.7° | 179.9° |
| C50 | C49 | C39 | C53 | 0.4° | 0.3° |
| C49 | C50 | C51 | C52 | 0.0° | 0.1° |
| C49 | C50 | C51 | CL6 | 179.9° | 180.0° |
| C62 | C50 | C51 | C52 | 179.6° | 180.0° |
| C62 | C50 | C51 | CL6 | 0.3° | 0.0° |
| C62 | C50 | C49 | H24 | 0.2° | 0.0° |
| C39 | C53 | C52 | H26 | 180.0° | 179.8° |
| C39 | C53 | C52 | C51 | 0.2° | 0.5° |
| C53 | C39 | C49 | H24 | 179.6° | 179.8° |
| C39 | C53 | C52 | H25 | 179.8° | 179.7° |
| C50 | C51 | C52 | C53 | 0.0° | 0.3° |
| C50 | C51 | C52 | CL6 | 179.9° | 179.9° |
| C51 | C50 | C49 | H24 | 179.8° | 180.0° |
| C50 | C51 | C52 | H25 | 180.0° | 179.9° |
| C33 | N32 | S41 | C45 | 71.9° | 89.9° |
| C33 | N32 | S41 | O47 | 172.0° | 26.1° |
| C33 | N32 | S41 | O43 | 44.3° | 154.0° |
| C33 | N32 | C31 | H17 | 52.6° | 175.6° |
| C33 | N32 | C31 | H18 | 172.6° | 55.4° |
| N32 | C33 | H19 | H20 | 121.8° | 121.2° |
| N85 | C87 | C89 | H35 | 120.6° | 120.0° |
| N85 | C87 | C89 | H36 | 120.6° | 120.0° |
| N85 | C87 | C89 | C95 | 73.1° | 90.0° |
| N85 | C87 | C89 | C91 | 107.1° | 89.7° |
| C87 | N85 | C83 | H33 | 144.4° | 60.0° |
| C87 | N85 | C83 | H34 | 24.6° | 59.9° |
| N85 | C87 | H35 | H36 | 118.1° | 120.0° |
| C53 | C52 | C51 | H25 | 180.0° | 179.8° |
| C53 | C52 | C51 | CL6 | 179.9° | 179.7° |
| N32 | S41 | C45 | O47 | 115.0° | 111.6° |
| N32 | S41 | C45 | O43 | 114.6° | 111.6° |
| N32 | S41 | O47 | O43 | 120.0° | 116.8° |
| S41 | N32 | C31 | H17 | 97.7° | 4.4° |
| S41 | N32 | C31 | H18 | 22.2° | 124.6° |
| S41 | N32 | C33 | H19 | 33.4° | 104.8° |
| S41 | N32 | C33 | H20 | 87.8° | 16.4° |
| N32 | S41 | C45 | H21 | 180.0° | 60.0° |
| N32 | S41 | C45 | H22 | 60.0° | 180.0° |
| N32 | S41 | C45 | H23 | 60.0° | 60.1° |
| C51 | C52 | C53 | H26 | 179.8° | 179.7° |
| CL6 | C51 | C52 | H25 | 0.1° | 0.0° |
| C87 | C89 | C95 | C91 | 179.9° | 179.7° |
| C87 | C89 | C95 | C94 | 179.9° | 179.8° |
| C87 | C89 | C91 | C92 | 179.9° | 180.0° |
| C89 | C87 | H35 | H36 | 118.1° | 120.0° |
| C87 | C89 | C91 | H37 | 0.1° | 0.0° |
| C87 | C89 | C95 | H41 | 0.1° | 0.0° |
| C89 | C87 | N85 | H43 | 50.8° | 56.0° |
| C45 | S41 | O47 | O43 | 124.7° | 131.5° |
| S41 | C45 | H21 | H22 | 120.0° | 120.0° |
| S41 | C45 | H21 | H23 | 120.0° | 120.0° |
| S41 | C45 | H22 | H23 | 120.0° | 119.9° |
| O47 | S41 | C45 | H21 | 64.9° | 51.6° |
| O47 | S41 | C45 | H22 | 175.0° | 68.4° |
| O47 | S41 | C45 | H23 | 55.1° | 171.7° |
| O43 | S41 | C45 | H21 | 65.5° | 171.6° |
| O43 | S41 | C45 | H22 | 54.6° | 68.3° |
| O43 | S41 | C45 | H23 | 174.6° | 51.6° |
| C89 | C95 | C94 | H41 | 180.0° | 179.7° |
| C95 | C89 | C91 | C92 | 0.1° | 0.3° |
| C89 | C95 | C94 | C93 | 0.0° | 0.5° |
| C95 | C89 | C87 | H35 | 47.5° | 150.0° |
| C95 | C89 | C87 | H36 | 166.3° | 30.0° |
| C95 | C89 | C91 | H37 | 179.9° | 179.7° |
| C89 | C95 | C94 | H40 | 180.0° | 179.7° |
| C91 | C89 | C95 | C94 | 0.1° | 0.5° |
| C89 | C91 | C92 | H37 | 180.0° | 180.0° |
| C89 | C91 | C92 | C93 | 0.0° | 0.0° |
| C91 | C89 | C87 | H35 | 132.3° | 30.3° |
| C91 | C89 | C87 | H36 | 13.6° | 150.3° |
| C89 | C91 | C92 | H38 | 179.9° | 179.9° |
| C91 | C89 | C95 | H41 | 179.9° | 179.7° |
| C95 | C94 | C93 | H40 | 180.0° | 179.7° |
| C95 | C94 | C93 | C92 | 0.0° | 0.3° |
| C95 | C94 | C93 | H39 | 180.0° | 179.8° |
| C91 | C92 | C93 | C94 | 0.0° | 0.0° |
| C91 | C92 | C93 | H38 | 180.0° | 179.9° |
| C91 | C92 | C93 | H39 | 180.0° | 180.0° |
| C94 | C93 | C92 | H39 | 180.0° | 180.0° |
| C94 | C93 | C92 | H38 | 180.0° | 179.9° |
| C93 | C94 | C95 | H41 | 180.0° | 179.7° |
| C93 | C92 | C91 | H37 | 180.0° | 180.0° |
| C92 | C93 | C94 | H40 | 180.0° | 180.0° |
| H1 | C2 | C3 | H7 | 23.2° | 177.0° |
| H1 | C2 | C3 | H8 | 142.9° | 56.8° |
| H2 | C2 | C3 | H7 | 96.2° | 56.9° |
| H2 | C2 | C3 | H8 | 23.5° | 63.3° |
| H3 | C6 | C5 | H5 | 16.9° | 63.3° |
| H3 | C6 | C5 | H6 | 136.5° | 56.9° |
| H4 | C6 | C5 | H5 | 102.3° | 56.8° |
| H4 | C6 | C5 | H6 | 17.3° | 177.0° |
| H9 | C15 | C13 | H11 | 164.3° | 60.0° |
| H9 | C15 | C13 | H12 | 46.2° | 180.0° |
| H9 | C15 | C17 | H13 | 43.7° | 180.0° |
| H9 | C15 | C17 | H14 | 75.7° | 60.0° |
| H10 | C15 | C13 | H11 | 76.7° | 180.0° |
| H10 | C15 | C13 | H12 | 165.2° | 60.0° |
| H10 | C15 | C17 | H13 | 162.7° | 60.0° |
| H10 | C15 | C17 | H14 | 43.3° | 180.0° |
| H15 | C30 | C31 | H17 | 36.3° | 45.6° |
| H15 | C30 | C31 | H18 | 83.7° | 165.7° |
| H16 | C30 | C31 | H17 | 156.1° | 74.8° |
| H16 | C30 | C31 | H18 | 36.1° | 45.3° |
| H21 | C45 | H22 | H23 | 120.0° | 120.0° |
| H25 | C52 | C53 | H26 | 0.2° | 0.1° |
| H27 | C68 | C69 | H28 | 0.1° | 0.0° |
| H30 | C81 | H31 | H32 | 120.0° | 120.0° |
| H33 | C83 | N85 | H43 | 95.2° | 176.1° |
| H34 | C83 | N85 | H43 | 145.0° | 64.0° |
| H35 | C87 | N85 | H43 | 171.4° | 64.0° |
| H36 | C87 | N85 | H43 | 69.8° | 176.1° |
| H37 | C91 | C92 | H38 | 0.0° | 0.1° |
| H38 | C92 | C93 | H39 | 0.0° | 0.1° |
| H39 | C93 | C94 | H40 | 0.0° | 0.0° |
| H40 | C94 | C95 | H41 | 0.0° | 0.0° |
