BHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C1 | sing | 1.43Å | 1.43Å | |
| O6 | C5 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | N3 | sing | 1.47Å | 1.47Å | |
| C4 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C13 | sing | 1.47Å | 1.49Å | |
| O90 | C88 | doub | 1.21Å | 1.22Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C94 | N92 | sing | 1.47Å | 1.48Å | |
| C94 | C95 | sing | 1.53Å | 1.53Å | |
| C88 | N92 | sing | 1.35Å | 1.35Å | |
| C88 | C80 | sing | 1.51Å | 1.53Å | |
| N81 | C82 | sing | 1.47Å | 1.49Å | |
| N81 | C80 | sing | 1.47Å | 1.48Å | |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| N92 | C98 | sing | 1.47Å | 1.47Å | |
| C95 | C96 | sing | 1.53Å | 1.53Å | |
| C82 | C69 | sing | 1.51Å | 1.48Å | |
| C80 | C79 | sing | 1.53Å | 1.55Å | |
| C79 | C70 | sing | 1.51Å | 1.53Å | |
| C69 | C70 | doub | 1.38Å | 1.51Å | Aromatic |
| C69 | C68 | sing | 1.38Å | 1.50Å | Aromatic |
| C70 | C71 | sing | 1.39Å | 1.50Å | Aromatic |
| C17 | N19 | sing | 1.47Å | 1.48Å | |
| C96 | C97 | sing | 1.53Å | 1.52Å | |
| C68 | C66 | doub | 1.39Å | 1.35Å | Aromatic |
| C71 | C72 | doub | 1.38Å | 1.34Å | Aromatic |
| C98 | C97 | sing | 1.53Å | 1.51Å | |
| C66 | C72 | sing | 1.40Å | 1.44Å | Aromatic |
| C66 | C64 | sing | 1.43Å | 1.43Å | |
| N19 | C24 | sing | 1.35Å | 1.35Å | Aromatic |
| N19 | N21 | sing | 1.40Å | 1.37Å | Aromatic |
| C30 | C24 | sing | 1.51Å | 1.50Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | doub | 1.35Å | 1.36Å | Aromatic |
| N21 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
| C31 | N32 | sing | 1.47Å | 1.48Å | |
| C64 | C62 | trip | 1.17Å | 1.19Å | |
| C62 | C42 | sing | 1.43Å | 1.43Å | |
| C41 | C42 | doub | 1.40Å | 1.40Å | Aromatic |
| C41 | C39 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C33 | sing | 1.51Å | 1.46Å | |
| C22 | C39 | sing | 1.49Å | 1.48Å | |
| C33 | N32 | sing | 1.47Å | 1.47Å | |
| C42 | C43 | sing | 1.40Å | 1.40Å | Aromatic |
| C39 | C45 | doub | 1.39Å | 1.39Å | Aromatic |
| N32 | S52 | sing | 1.66Å | 1.62Å | |
| C58 | S52 | sing | 1.81Å | 1.75Å | |
| C43 | C44 | doub | 1.38Å | 1.38Å | Aromatic |
| C43 | CL6 | sing | 1.74Å | 1.73Å | |
| C45 | C44 | sing | 1.38Å | 1.38Å | Aromatic |
| S52 | O56 | doub | 1.42Å | 1.43Å | |
| S52 | O54 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.09Å | 1.10Å | |
| C41 | H21 | sing | 1.08Å | 1.08Å | |
| C44 | H22 | sing | 1.08Å | 1.08Å | |
| C45 | H23 | sing | 1.08Å | 1.08Å | |
| C58 | H24 | sing | 1.09Å | 1.10Å | |
| C58 | H25 | sing | 1.09Å | 1.10Å | |
| C58 | H26 | sing | 1.09Å | 1.10Å | |
| C68 | H27 | sing | 1.08Å | 1.08Å | |
| C71 | H28 | sing | 1.08Å | 1.08Å | |
| C72 | H29 | sing | 1.08Å | 1.08Å | |
| C79 | H30 | sing | 1.09Å | 1.10Å | |
| C79 | H31 | sing | 1.09Å | 1.10Å | |
| C80 | H32 | sing | 1.09Å | 1.10Å | |
| C82 | H33 | sing | 1.09Å | 1.10Å | |
| C82 | H34 | sing | 1.09Å | 1.10Å | |
| C94 | H35 | sing | 1.09Å | 1.10Å | |
| C94 | H36 | sing | 1.09Å | 1.10Å | |
| C95 | H37 | sing | 1.09Å | 1.10Å | |
| C95 | H38 | sing | 1.09Å | 1.10Å | |
| C96 | H39 | sing | 1.09Å | 1.10Å | |
| C96 | H40 | sing | 1.09Å | 1.10Å | |
| C97 | H41 | sing | 1.09Å | 1.10Å | |
| C97 | H42 | sing | 1.09Å | 1.10Å | |
| C98 | H43 | sing | 1.09Å | 1.10Å | |
| C98 | H44 | sing | 1.09Å | 1.10Å | |
| N81 | H46 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O6 | C5 | 109.8° | 113.7° |
| O6 | C1 | C2 | 111.6° | 109.2° |
| O6 | C1 | H7 | 108.9° | 109.5° |
| O6 | C1 | H8 | 108.9° | 109.5° |
| O6 | C5 | C4 | 111.6° | 109.3° |
| O6 | C5 | H3 | 108.9° | 109.5° |
| O6 | C5 | H4 | 108.9° | 109.6° |
| C1 | C2 | N3 | 110.4° | 109.2° |
| C2 | C1 | H7 | 108.9° | 109.5° |
| C2 | C1 | H8 | 108.9° | 109.5° |
| C1 | C2 | H9 | 109.2° | 109.5° |
| C1 | C2 | H10 | 109.2° | 109.4° |
| C5 | C4 | N3 | 110.6° | 109.3° |
| C5 | C4 | H1 | 109.2° | 109.5° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C4 | C5 | H3 | 109.0° | 109.5° |
| C4 | C5 | H4 | 108.9° | 109.5° |
| C2 | N3 | C4 | 109.5° | 110.7° |
| C2 | N3 | C13 | 110.0° | 111.0° |
| N3 | C2 | H9 | 109.2° | 109.6° |
| N3 | C2 | H10 | 109.2° | 109.5° |
| C4 | N3 | C13 | 111.5° | 111.0° |
| N3 | C4 | H1 | 109.2° | 109.5° |
| N3 | C4 | H2 | 109.2° | 109.5° |
| N3 | C13 | C15 | 115.4° | 109.5° |
| N3 | C13 | H5 | 108.0° | 109.5° |
| N3 | C13 | H6 | 108.0° | 109.5° |
| O90 | C88 | N92 | 121.4° | 120.0° |
| O90 | C88 | C80 | 119.8° | 119.9° |
| C13 | C15 | C17 | 112.1° | 109.5° |
| C15 | C13 | H5 | 108.0° | 109.5° |
| C15 | C13 | H6 | 108.0° | 109.5° |
| C13 | C15 | H13 | 108.8° | 109.4° |
| C13 | C15 | H14 | 108.8° | 109.4° |
| N92 | C94 | C95 | 112.3° | 108.8° |
| C94 | N92 | C88 | 121.0° | 120.6° |
| C94 | N92 | C98 | 114.0° | 118.7° |
| N92 | C94 | H35 | 108.7° | 109.6° |
| N92 | C94 | H36 | 108.8° | 109.6° |
| C94 | C95 | C96 | 112.0° | 109.3° |
| C95 | C94 | H35 | 108.8° | 109.6° |
| C95 | C94 | H36 | 108.8° | 109.5° |
| C94 | C95 | H37 | 108.8° | 109.5° |
| C94 | C95 | H38 | 108.9° | 109.5° |
| N92 | C88 | C80 | 118.7° | 120.0° |
| C88 | N92 | C98 | 125.0° | 120.6° |
| C88 | C80 | N81 | 103.1° | 109.8° |
| C88 | C80 | C79 | 107.3° | 109.6° |
| C88 | C80 | H32 | 111.6° | 109.6° |
| C82 | N81 | C80 | 115.0° | 110.3° |
| N81 | C82 | C69 | 106.5° | 110.5° |
| N81 | C82 | H33 | 110.2° | 109.3° |
| N81 | C82 | H34 | 110.2° | 109.2° |
| C82 | N81 | H46 | 108.1° | 111.0° |
| N81 | C80 | C79 | 110.8° | 108.5° |
| N81 | C80 | H32 | 112.4° | 109.6° |
| C80 | N81 | H46 | 108.0° | 111.0° |
| C15 | C17 | N19 | 112.5° | 109.5° |
| C17 | C15 | H13 | 108.8° | 109.5° |
| C17 | C15 | H14 | 108.8° | 109.5° |
| C15 | C17 | H15 | 108.7° | 109.4° |
| C15 | C17 | H16 | 108.7° | 109.5° |
| N92 | C98 | C97 | 111.9° | 108.8° |
| N92 | C98 | H43 | 108.9° | 109.6° |
| N92 | C98 | H44 | 108.9° | 109.7° |
| C95 | C96 | C97 | 111.5° | 109.6° |
| C96 | C95 | H37 | 108.8° | 109.5° |
| C96 | C95 | H38 | 108.8° | 109.5° |
| C95 | C96 | H39 | 109.0° | 109.5° |
| C95 | C96 | H40 | 109.0° | 109.4° |
| C82 | C69 | C70 | 123.2° | 121.9° |
| C82 | C69 | C68 | 123.7° | 118.3° |
| C69 | C82 | H33 | 110.2° | 109.2° |
| C69 | C82 | H34 | 110.2° | 109.3° |
| C80 | C79 | C70 | 106.8° | 110.0° |
| C80 | C79 | H30 | 110.1° | 109.4° |
| C80 | C79 | H31 | 110.1° | 109.3° |
| C79 | C80 | H32 | 111.3° | 109.6° |
| C79 | C70 | C69 | 122.4° | 121.6° |
| C79 | C70 | C71 | 114.6° | 118.3° |
| C70 | C79 | H30 | 110.1° | 109.4° |
| C70 | C79 | H31 | 110.2° | 109.3° |
| C70 | C69 | C68 | 113.1° | 119.9° |
| C69 | C70 | C71 | 123.0° | 120.1° |
| C69 | C68 | C66 | 119.6° | 120.3° |
| C69 | C68 | H27 | 120.2° | 119.9° |
| C70 | C71 | C72 | 117.4° | 120.5° |
| C70 | C71 | H28 | 121.3° | 119.8° |
| C17 | N19 | C24 | 129.4° | 126.0° |
| C17 | N19 | N21 | 118.8° | 126.0° |
| N19 | C17 | H15 | 108.7° | 109.4° |
| N19 | C17 | H16 | 108.7° | 109.5° |
| C96 | C97 | C98 | 111.2° | 109.3° |
| C97 | C96 | H39 | 109.0° | 109.5° |
| C97 | C96 | H40 | 109.0° | 109.5° |
| C96 | C97 | H41 | 109.0° | 109.5° |
| C96 | C97 | H42 | 109.1° | 109.5° |
| C68 | C66 | C72 | 125.7° | 119.5° |
| C68 | C66 | C64 | 118.2° | 120.2° |
| C66 | C68 | H27 | 120.2° | 119.9° |
| C71 | C72 | C66 | 121.1° | 119.7° |
| C72 | C71 | H28 | 121.3° | 119.7° |
| C71 | C72 | H29 | 119.4° | 120.1° |
| C98 | C97 | H41 | 109.0° | 109.5° |
| C98 | C97 | H42 | 109.0° | 109.5° |
| C97 | C98 | H43 | 108.9° | 109.6° |
| C97 | C98 | H44 | 108.8° | 109.6° |
| C72 | C66 | C64 | 116.0° | 120.2° |
| C66 | C72 | H29 | 119.5° | 120.2° |
| C66 | C64 | C62 | 176.5° | 180.0° |
| C24 | N19 | N21 | 111.8° | 108.1° |
| N19 | C24 | C30 | 127.3° | 127.6° |
| N19 | C24 | C23 | 107.5° | 107.9° |
| N19 | N21 | C22 | 104.4° | 108.2° |
| C24 | C30 | C31 | 109.3° | 108.8° |
| C30 | C24 | C23 | 125.2° | 124.4° |
| C24 | C30 | H17 | 109.5° | 109.6° |
| C24 | C30 | H18 | 109.5° | 109.6° |
| C30 | C31 | N32 | 109.7° | 109.2° |
| C30 | C31 | H11 | 109.4° | 109.6° |
| C30 | C31 | H12 | 109.4° | 109.6° |
| C31 | C30 | H17 | 109.5° | 109.6° |
| C31 | C30 | H18 | 109.5° | 109.6° |
| C24 | C23 | C22 | 105.3° | 108.1° |
| C24 | C23 | C33 | 122.5° | 123.9° |
| N21 | C22 | C23 | 111.1° | 107.8° |
| N21 | C22 | C39 | 119.0° | 126.1° |
| C31 | N32 | C33 | 113.3° | 118.3° |
| C31 | N32 | S52 | 116.4° | 120.8° |
| N32 | C31 | H11 | 109.4° | 109.5° |
| N32 | C31 | H12 | 109.4° | 109.5° |
| C64 | C62 | C42 | 175.2° | 180.0° |
| C62 | C42 | C41 | 120.0° | 120.1° |
| C62 | C42 | C43 | 121.8° | 120.1° |
| C42 | C41 | C39 | 120.9° | 119.7° |
| C41 | C42 | C43 | 118.2° | 119.8° |
| C42 | C41 | H21 | 119.6° | 120.1° |
| C41 | C39 | C22 | 120.6° | 120.0° |
| C41 | C39 | C45 | 119.3° | 120.0° |
| C39 | C41 | H21 | 119.6° | 120.2° |
| C22 | C23 | C33 | 132.2° | 128.0° |
| C23 | C22 | C39 | 129.9° | 126.1° |
| C23 | C33 | N32 | 106.5° | 107.3° |
| C23 | C33 | H19 | 110.2° | 109.9° |
| C23 | C33 | H20 | 110.2° | 109.9° |
| C22 | C39 | C45 | 120.0° | 120.0° |
| C33 | N32 | S52 | 122.4° | 120.8° |
| N32 | C33 | H19 | 110.2° | 109.9° |
| N32 | C33 | H20 | 110.2° | 109.9° |
| C42 | C43 | C44 | 121.3° | 120.1° |
| C42 | C43 | CL6 | 119.7° | 120.0° |
| C39 | C45 | C44 | 120.6° | 120.2° |
| C39 | C45 | H23 | 119.7° | 119.9° |
| N32 | S52 | C58 | 107.4° | 104.4° |
| N32 | S52 | O56 | 106.9° | 104.3° |
| N32 | S52 | O54 | 106.4° | 104.3° |
| C58 | S52 | O56 | 108.5° | 110.5° |
| C58 | S52 | O54 | 108.5° | 110.5° |
| S52 | C58 | H24 | 109.5° | 109.5° |
| S52 | C58 | H25 | 109.5° | 109.5° |
| S52 | C58 | H26 | 109.5° | 109.4° |
| C44 | C43 | CL6 | 119.0° | 120.0° |
| C43 | C44 | C45 | 119.7° | 120.2° |
| C43 | C44 | H22 | 120.2° | 119.9° |
| C45 | C44 | H22 | 120.2° | 119.9° |
| C44 | C45 | H23 | 119.7° | 119.8° |
| O56 | S52 | O54 | 118.7° | 121.1° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H5 | C13 | H6 | 109.4° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.6° |
| H9 | C2 | H10 | 109.5° | 109.6° |
| H11 | C31 | H12 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H17 | C30 | H18 | 109.5° | 109.7° |
| H19 | C33 | H20 | 109.5° | 109.9° |
| H24 | C58 | H25 | 109.4° | 109.5° |
| H24 | C58 | H26 | 109.5° | 109.5° |
| H25 | C58 | H26 | 109.5° | 109.5° |
| H30 | C79 | H31 | 109.5° | 109.4° |
| H33 | C82 | H34 | 109.5° | 109.4° |
| H35 | C94 | H36 | 109.4° | 109.7° |
| H37 | C95 | H38 | 109.4° | 109.5° |
| H39 | C96 | H40 | 109.5° | 109.5° |
| H41 | C97 | H42 | 109.5° | 109.5° |
| H43 | C98 | H44 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C1 | C2 | H7 | 120.3° | 119.9° |
| O6 | C1 | C2 | H8 | 120.3° | 119.9° |
| C1 | O6 | C5 | C4 | 59.0° | 58.7° |
| O6 | C1 | C2 | N3 | 57.9° | 56.9° |
| C1 | O6 | C5 | H3 | 61.4° | 178.6° |
| C1 | O6 | C5 | H4 | 179.3° | 61.3° |
| O6 | C1 | H7 | H8 | 119.0° | 120.1° |
| O6 | C1 | C2 | H9 | 62.3° | 63.1° |
| O6 | C1 | C2 | H10 | 178.0° | 176.8° |
| C5 | O6 | C1 | C2 | 59.3° | 58.7° |
| O6 | C5 | C4 | H3 | 120.3° | 120.0° |
| O6 | C5 | C4 | H4 | 120.3° | 120.0° |
| O6 | C5 | C4 | N3 | 57.5° | 56.8° |
| O6 | C5 | C4 | H1 | 177.6° | 176.8° |
| O6 | C5 | C4 | H2 | 62.7° | 63.1° |
| O6 | C5 | H3 | H4 | 119.0° | 120.2° |
| C5 | O6 | C1 | H7 | 179.7° | 61.2° |
| C5 | O6 | C1 | H8 | 61.0° | 178.6° |
| C1 | C2 | N3 | H9 | 120.2° | 120.0° |
| C1 | C2 | N3 | H10 | 120.1° | 119.8° |
| C1 | C2 | N3 | C4 | 54.7° | 58.7° |
| C1 | C2 | N3 | C13 | 177.5° | 177.6° |
| C2 | C1 | H7 | H8 | 119.0° | 120.1° |
| C1 | C2 | H9 | H10 | 119.6° | 120.1° |
| C5 | C4 | N3 | C2 | 54.5° | 58.6° |
| C5 | C4 | N3 | H1 | 120.2° | 120.0° |
| C5 | C4 | N3 | H2 | 120.2° | 120.0° |
| C5 | C4 | N3 | C13 | 176.4° | 177.6° |
| C5 | C4 | H1 | H2 | 119.5° | 120.1° |
| C4 | C5 | H3 | H4 | 119.0° | 120.0° |
| C2 | N3 | C4 | C13 | 122.0° | 123.7° |
| C2 | N3 | C13 | C15 | 169.7° | 66.4° |
| C2 | N3 | C4 | H1 | 174.6° | 178.6° |
| C2 | N3 | C4 | H2 | 65.7° | 61.3° |
| C2 | N3 | C13 | H5 | 69.4° | 53.6° |
| C2 | N3 | C13 | H6 | 48.8° | 173.5° |
| N3 | C2 | C1 | H7 | 178.2° | 63.0° |
| N3 | C2 | C1 | H8 | 62.4° | 176.9° |
| N3 | C2 | H9 | H10 | 119.6° | 120.1° |
| C4 | N3 | C13 | C15 | 68.7° | 170.0° |
| N3 | C4 | H1 | H2 | 119.5° | 120.1° |
| N3 | C4 | C5 | H3 | 62.9° | 176.8° |
| N3 | C4 | C5 | H4 | 177.8° | 63.1° |
| C4 | N3 | C13 | H5 | 52.2° | 70.0° |
| C4 | N3 | C13 | H6 | 170.5° | 50.0° |
| C4 | N3 | C2 | H9 | 65.5° | 61.3° |
| C4 | N3 | C2 | H10 | 174.8° | 178.5° |
| N3 | C13 | C15 | H5 | 120.9° | 120.0° |
| N3 | C13 | C15 | H6 | 120.9° | 120.0° |
| N3 | C13 | C15 | C17 | 173.0° | 180.0° |
| C13 | N3 | C4 | H1 | 63.4° | 57.6° |
| C13 | N3 | C4 | H2 | 56.3° | 62.4° |
| N3 | C13 | H5 | H6 | 117.3° | 120.0° |
| C13 | N3 | C2 | H9 | 57.4° | 62.5° |
| C13 | N3 | C2 | H10 | 62.3° | 57.7° |
| N3 | C13 | C15 | H13 | 52.6° | 60.0° |
| N3 | C13 | C15 | H14 | 66.6° | 60.0° |
| O90 | C88 | N92 | C94 | 0.1° | 0.0° |
| O90 | C88 | N92 | C80 | 179.8° | 179.9° |
| O90 | C88 | C80 | N81 | 19.1° | 19.2° |
| O90 | C88 | N92 | C98 | 179.5° | 180.0° |
| O90 | C88 | C80 | C79 | 98.0° | 100.0° |
| O90 | C88 | C80 | H32 | 139.8° | 139.6° |
| C13 | C15 | C17 | H13 | 120.4° | 120.0° |
| C13 | C15 | C17 | H14 | 120.4° | 120.0° |
| C13 | C15 | C17 | N19 | 54.4° | 180.0° |
| C15 | C13 | H5 | H6 | 117.3° | 120.0° |
| C13 | C15 | H13 | H14 | 118.8° | 119.9° |
| C13 | C15 | C17 | H15 | 66.1° | 60.1° |
| C13 | C15 | C17 | H16 | 174.8° | 60.0° |
| N92 | C94 | C95 | H35 | 120.4° | 119.8° |
| N92 | C94 | C95 | H36 | 120.4° | 119.8° |
| C94 | N92 | C88 | C98 | 179.6° | 180.0° |
| C94 | N92 | C88 | C80 | 179.7° | 180.0° |
| N92 | C94 | C95 | C96 | 58.6° | 54.6° |
| C94 | N92 | C98 | C97 | 29.0° | 53.7° |
| N92 | C94 | H35 | H36 | 118.7° | 120.5° |
| N92 | C94 | C95 | H37 | 178.9° | 174.6° |
| N92 | C94 | C95 | H38 | 61.8° | 65.3° |
| C94 | N92 | C98 | H43 | 91.4° | 66.2° |
| C94 | N92 | C98 | H44 | 149.3° | 173.5° |
| C95 | C94 | N92 | C88 | 149.4° | 126.4° |
| C95 | C94 | N92 | C98 | 30.3° | 53.6° |
| C94 | C95 | C96 | H37 | 120.4° | 120.0° |
| C94 | C95 | C96 | H38 | 120.4° | 119.9° |
| C94 | C95 | C96 | C97 | 23.2° | 61.4° |
| C95 | C94 | H35 | H36 | 118.7° | 120.3° |
| C94 | C95 | H37 | H38 | 118.9° | 120.1° |
| C94 | C95 | C96 | H39 | 97.0° | 58.7° |
| C94 | C95 | C96 | H40 | 143.6° | 178.6° |
| N92 | C88 | C80 | N81 | 161.1° | 160.9° |
| N92 | C88 | C80 | C79 | 81.8° | 79.9° |
| C88 | N92 | C98 | C97 | 151.4° | 126.4° |
| N92 | C88 | C80 | H32 | 40.4° | 40.4° |
| C88 | N92 | C94 | H35 | 90.2° | 6.6° |
| C88 | N92 | C94 | H36 | 28.9° | 113.9° |
| C88 | N92 | C98 | H43 | 88.2° | 113.8° |
| C88 | N92 | C98 | H44 | 31.0° | 6.5° |
| C88 | C80 | N81 | C82 | 172.3° | 168.9° |
| C88 | C80 | N81 | C79 | 114.6° | 119.8° |
| C88 | C80 | N81 | H32 | 120.2° | 120.5° |
| C80 | C88 | N92 | C98 | 0.7° | 0.0° |
| C88 | C80 | C79 | H32 | 122.4° | 120.4° |
| C88 | C80 | C79 | C70 | 159.0° | 170.5° |
| C88 | C80 | C79 | H30 | 39.4° | 69.4° |
| C88 | C80 | C79 | H31 | 81.4° | 50.4° |
| C88 | C80 | N81 | H46 | 66.9° | 67.7° |
| C82 | N81 | C80 | H46 | 120.8° | 123.5° |
| N81 | C82 | C69 | H33 | 119.5° | 120.2° |
| N81 | C82 | C69 | H34 | 119.6° | 120.2° |
| C82 | N81 | C80 | C79 | 73.1° | 71.3° |
| N81 | C82 | C69 | C70 | 16.1° | 17.8° |
| N81 | C82 | C69 | C68 | 163.4° | 162.6° |
| C82 | N81 | C80 | H32 | 52.1° | 48.4° |
| N81 | C82 | H33 | H34 | 121.4° | 119.5° |
| C80 | N81 | C82 | C69 | 52.2° | 52.6° |
| N81 | C80 | C79 | H32 | 125.8° | 119.7° |
| N81 | C80 | C79 | C70 | 47.1° | 50.5° |
| N81 | C80 | C79 | H30 | 72.4° | 170.7° |
| N81 | C80 | C79 | H31 | 166.7° | 69.5° |
| C80 | N81 | C82 | H33 | 67.3° | 172.8° |
| C80 | N81 | C82 | H34 | 171.7° | 67.6° |
| C15 | C17 | N19 | H15 | 120.4° | 119.9° |
| C15 | C17 | N19 | H16 | 120.4° | 120.0° |
| C15 | C17 | N19 | C24 | 110.0° | 90.0° |
| C15 | C17 | N19 | N21 | 70.2° | 90.4° |
| C17 | C15 | C13 | H5 | 66.1° | 60.0° |
| C17 | C15 | C13 | H6 | 52.1° | 60.0° |
| C17 | C15 | H13 | H14 | 118.8° | 120.1° |
| C15 | C17 | H15 | H16 | 118.6° | 120.1° |
| N92 | C98 | C97 | C96 | 64.4° | 54.7° |
| N92 | C98 | C97 | H43 | 120.4° | 119.8° |
| N92 | C98 | C97 | H44 | 120.4° | 119.9° |
| C98 | N92 | C94 | H35 | 90.1° | 173.4° |
| C98 | N92 | C94 | H36 | 150.8° | 66.1° |
| N92 | C98 | C97 | H41 | 55.9° | 174.6° |
| N92 | C98 | C97 | H42 | 175.4° | 65.3° |
| N92 | C98 | H43 | H44 | 118.9° | 120.4° |
| C95 | C96 | C97 | H39 | 120.3° | 120.0° |
| C95 | C96 | C97 | H40 | 120.3° | 120.0° |
| C95 | C96 | C97 | C98 | 34.6° | 61.4° |
| C96 | C95 | C94 | H35 | 61.9° | 174.4° |
| C96 | C95 | C94 | H36 | 179.0° | 65.2° |
| C96 | C95 | H37 | H38 | 118.8° | 120.1° |
| C95 | C96 | H39 | H40 | 119.1° | 119.9° |
| C95 | C96 | C97 | H41 | 85.7° | 178.7° |
| C95 | C96 | C97 | H42 | 154.9° | 58.6° |
| C82 | C69 | C70 | C79 | 0.5° | 0.9° |
| C82 | C69 | C70 | C68 | 179.5° | 179.6° |
| C82 | C69 | C70 | C71 | 179.9° | 179.4° |
| C82 | C69 | C68 | C66 | 179.9° | 179.5° |
| C82 | C69 | C68 | H27 | 0.1° | 0.6° |
| C69 | C82 | H33 | H34 | 121.4° | 119.6° |
| C69 | C82 | N81 | H46 | 68.6° | 70.9° |
| C80 | C79 | C70 | H30 | 119.6° | 120.2° |
| C80 | C79 | C70 | H31 | 119.6° | 120.0° |
| C80 | C79 | C70 | C69 | 14.5° | 17.2° |
| C80 | C79 | C70 | C71 | 164.9° | 163.0° |
| C80 | C79 | H30 | H31 | 121.2° | 119.7° |
| C79 | C80 | N81 | H46 | 47.7° | 52.1° |
| C79 | C70 | C69 | C71 | 179.4° | 179.8° |
| C79 | C70 | C69 | C68 | 180.0° | 179.5° |
| C79 | C70 | C71 | C72 | 179.9° | 179.5° |
| C79 | C70 | C71 | H28 | 0.0° | 0.4° |
| C70 | C79 | H30 | H31 | 121.3° | 119.7° |
| C70 | C79 | C80 | H32 | 78.7° | 69.2° |
| C70 | C69 | C68 | C66 | 0.6° | 0.1° |
| C69 | C70 | C71 | C72 | 0.5° | 0.2° |
| C70 | C69 | C68 | H27 | 179.5° | 179.8° |
| C69 | C70 | C71 | H28 | 179.5° | 179.8° |
| C69 | C70 | C79 | H30 | 105.0° | 137.4° |
| C69 | C70 | C79 | H31 | 134.1° | 102.8° |
| C70 | C69 | C82 | H33 | 103.5° | 138.0° |
| C70 | C69 | C82 | H34 | 135.6° | 102.4° |
| C68 | C69 | C70 | C71 | 0.6° | 0.3° |
| C69 | C68 | C66 | H27 | 180.0° | 179.9° |
| C69 | C68 | C66 | C72 | 0.4° | 0.1° |
| C69 | C68 | C66 | C64 | 179.4° | 179.8° |
| C68 | C69 | C82 | H33 | 77.1° | 42.4° |
| C68 | C69 | C82 | H34 | 43.8° | 77.2° |
| C70 | C71 | C72 | H28 | 180.0° | 179.9° |
| C70 | C71 | C72 | C66 | 0.3° | 0.1° |
| C70 | C71 | C72 | H29 | 179.7° | 179.8° |
| C71 | C70 | C79 | H30 | 75.5° | 42.8° |
| C71 | C70 | C79 | H31 | 45.3° | 77.0° |
| C17 | N19 | C24 | N21 | 179.8° | 179.7° |
| C17 | N19 | C24 | C30 | 0.1° | 0.3° |
| C17 | N19 | C24 | C23 | 179.9° | 179.8° |
| C17 | N19 | N21 | C22 | 180.0° | 180.0° |
| N19 | C17 | C15 | H13 | 174.8° | 60.0° |
| N19 | C17 | C15 | H14 | 66.0° | 60.0° |
| N19 | C17 | H15 | H16 | 118.7° | 120.0° |
| C96 | C97 | C98 | H41 | 120.3° | 119.9° |
| C96 | C97 | C98 | H42 | 120.3° | 120.0° |
| C97 | C96 | C95 | H37 | 143.6° | 178.7° |
| C97 | C96 | C95 | H38 | 97.2° | 58.6° |
| C97 | C96 | H39 | H40 | 119.1° | 120.0° |
| C96 | C97 | H41 | H42 | 119.2° | 120.1° |
| C96 | C97 | C98 | H43 | 56.0° | 65.1° |
| C96 | C97 | C98 | H44 | 175.2° | 174.5° |
| C68 | C66 | C72 | C71 | 0.3° | 0.1° |
| C68 | C66 | C72 | C64 | 179.8° | 179.7° |
| C68 | C66 | C64 | C62 | 161.2° | 125.4° |
| C68 | C66 | C72 | H29 | 179.7° | 179.6° |
| C71 | C72 | C66 | H29 | 180.0° | 179.7° |
| C71 | C72 | C66 | C64 | 179.5° | 179.8° |
| C98 | C97 | C96 | H39 | 154.9° | 58.7° |
| C98 | C97 | C96 | H40 | 85.7° | 178.6° |
| C98 | C97 | H41 | H42 | 119.2° | 120.1° |
| C97 | C98 | H43 | H44 | 118.9° | 120.3° |
| C72 | C66 | C64 | C62 | 18.9° | 54.3° |
| C72 | C66 | C68 | H27 | 179.6° | 179.9° |
| C66 | C72 | C71 | H28 | 179.7° | 180.0° |
| C66 | C64 | C62 | C42 | 26.6° | NaN° |
| C64 | C66 | C68 | H27 | 0.6° | 0.3° |
| C64 | C66 | C72 | H29 | 0.4° | 0.1° |
| N19 | C24 | C30 | C23 | 180.0° | 179.9° |
| N19 | C24 | C30 | C31 | 173.4° | 162.1° |
| C24 | N19 | N21 | C22 | 0.1° | 0.3° |
| N19 | C24 | C23 | C22 | 0.0° | 0.2° |
| N19 | C24 | C23 | C33 | 179.9° | 179.6° |
| C24 | N19 | C17 | H15 | 10.4° | 30.0° |
| C24 | N19 | C17 | H16 | 129.6° | 150.0° |
| N19 | C24 | C30 | H17 | 53.4° | 42.3° |
| N19 | C24 | C30 | H18 | 66.6° | 78.1° |
| N21 | N19 | C24 | C30 | 179.9° | 180.0° |
| N21 | N19 | C24 | C23 | 0.1° | 0.0° |
| N19 | N21 | C22 | C23 | 0.1° | 0.5° |
| N19 | N21 | C22 | C39 | 179.9° | 179.8° |
| N21 | N19 | C17 | H15 | 169.4° | 149.7° |
| N21 | N19 | C17 | H16 | 50.2° | 29.7° |
| C24 | C30 | C31 | H17 | 120.0° | 119.8° |
| C24 | C30 | C31 | H18 | 120.0° | 119.8° |
| C24 | C30 | C31 | N32 | 37.3° | 45.4° |
| C30 | C24 | C23 | C22 | 180.0° | 179.7° |
| C30 | C24 | C23 | C33 | 0.1° | 0.5° |
| C24 | C30 | C31 | H11 | 82.8° | 165.3° |
| C24 | C30 | C31 | H12 | 157.3° | 74.5° |
| C24 | C30 | H17 | H18 | 120.1° | 120.4° |
| C31 | C30 | C24 | C23 | 6.6° | 18.0° |
| C30 | C31 | N32 | H11 | 120.0° | 120.0° |
| C30 | C31 | N32 | H12 | 120.0° | 120.0° |
| C30 | C31 | N32 | C33 | 67.7° | 64.5° |
| C30 | C31 | N32 | S52 | 142.3° | 115.5° |
| C30 | C31 | H11 | H12 | 119.9° | 120.2° |
| C31 | C30 | H17 | H18 | 120.1° | 120.3° |
| C24 | C23 | C22 | N21 | 0.1° | 0.4° |
| C24 | C23 | C22 | C33 | 179.8° | 179.8° |
| C24 | C23 | C22 | C39 | 179.8° | 179.9° |
| C24 | C23 | C33 | N32 | 23.9° | 11.2° |
| C23 | C24 | C30 | H17 | 126.5° | 137.8° |
| C23 | C24 | C30 | H18 | 113.4° | 101.8° |
| C24 | C23 | C33 | H19 | 143.4° | 108.3° |
| C24 | C23 | C33 | H20 | 95.6° | 130.6° |
| N21 | C22 | C39 | C41 | 132.3° | 34.4° |
| N21 | C22 | C23 | C39 | 179.8° | 179.7° |
| N21 | C22 | C23 | C33 | 179.8° | 179.4° |
| N21 | C22 | C39 | C45 | 47.8° | 145.3° |
| C31 | N32 | C33 | C23 | 57.9° | 44.2° |
| C31 | N32 | C33 | S52 | 147.9° | 179.9° |
| C31 | N32 | S52 | C58 | 79.8° | 90.0° |
| C31 | N32 | S52 | O56 | 36.5° | 153.9° |
| C31 | N32 | S52 | O54 | 164.2° | 26.0° |
| N32 | C31 | H11 | H12 | 119.9° | 120.1° |
| N32 | C31 | C30 | H17 | 157.2° | 165.2° |
| N32 | C31 | C30 | H18 | 82.7° | 74.4° |
| C31 | N32 | C33 | H19 | 177.5° | 75.3° |
| C31 | N32 | C33 | H20 | 61.6° | 163.7° |
| C64 | C62 | C42 | C41 | 164.2° | 54.3° |
| C64 | C62 | C42 | C43 | 16.1° | 125.7° |
| C62 | C42 | C41 | C43 | 179.7° | 180.0° |
| C62 | C42 | C41 | C39 | 179.7° | 180.0° |
| C62 | C42 | C43 | C44 | 179.7° | 179.9° |
| C62 | C42 | C43 | CL6 | 0.3° | 0.1° |
| C62 | C42 | C41 | H21 | 0.2° | 0.0° |
| C42 | C41 | C39 | H21 | 180.0° | 180.0° |
| C42 | C41 | C39 | C22 | 180.0° | 180.0° |
| C42 | C41 | C39 | C45 | 0.1° | 0.3° |
| C41 | C42 | C43 | C44 | 0.0° | 0.1° |
| C41 | C42 | C43 | CL6 | 180.0° | 179.9° |
| C41 | C39 | C22 | C23 | 48.0° | 145.3° |
| C41 | C39 | C22 | C45 | 179.9° | 179.7° |
| C39 | C41 | C42 | C43 | 0.0° | 0.0° |
| C41 | C39 | C45 | C44 | 0.1° | 0.5° |
| C41 | C39 | C45 | H23 | 179.9° | 179.8° |
| C22 | C23 | C33 | N32 | 155.9° | 169.0° |
| C23 | C22 | C39 | C45 | 132.0° | 35.0° |
| C22 | C23 | C33 | H19 | 36.3° | 71.5° |
| C22 | C23 | C33 | H20 | 84.6° | 49.5° |
| C33 | C23 | C22 | C39 | 0.0° | 0.3° |
| C23 | C33 | N32 | H19 | 119.5° | 119.5° |
| C23 | C33 | N32 | H20 | 119.5° | 119.5° |
| C23 | C33 | N32 | S52 | 154.1° | 135.7° |
| C23 | C33 | H19 | H20 | 121.4° | 121.1° |
| C22 | C39 | C45 | C44 | 180.0° | 179.8° |
| C22 | C39 | C41 | H21 | 0.0° | 0.0° |
| C22 | C39 | C45 | H23 | 0.0° | 0.1° |
| C33 | N32 | S52 | C58 | 67.2° | 90.0° |
| C33 | N32 | S52 | O56 | 176.5° | 26.0° |
| C33 | N32 | S52 | O54 | 48.8° | 153.9° |
| C33 | N32 | C31 | H11 | 52.3° | 175.6° |
| C33 | N32 | C31 | H12 | 172.3° | 55.5° |
| N32 | C33 | H19 | H20 | 121.4° | 121.1° |
| C42 | C43 | C44 | CL6 | 180.0° | 179.9° |
| C42 | C43 | C44 | C45 | 0.0° | 0.4° |
| C43 | C42 | C41 | H21 | 180.0° | 180.0° |
| C42 | C43 | C44 | H22 | 180.0° | 180.0° |
| C39 | C45 | C44 | C43 | 0.0° | 0.6° |
| C39 | C45 | C44 | H23 | 180.0° | 179.7° |
| C45 | C39 | C41 | H21 | 179.9° | 179.7° |
| C39 | C45 | C44 | H22 | 180.0° | 179.7° |
| N32 | S52 | C58 | O56 | 115.2° | 111.6° |
| N32 | S52 | C58 | O54 | 114.6° | 111.6° |
| N32 | S52 | O56 | O54 | 120.1° | 116.8° |
| S52 | N32 | C31 | H11 | 97.7° | 4.5° |
| S52 | N32 | C31 | H12 | 22.3° | 124.5° |
| S52 | N32 | C33 | H19 | 34.6° | 104.8° |
| S52 | N32 | C33 | H20 | 86.3° | 16.3° |
| N32 | S52 | C58 | H24 | 180.0° | 60.0° |
| N32 | S52 | C58 | H25 | 60.0° | 180.0° |
| N32 | S52 | C58 | H26 | 60.0° | 60.0° |
| C58 | S52 | O56 | O54 | 124.3° | 131.5° |
| S52 | C58 | H24 | H25 | 120.0° | 120.0° |
| S52 | C58 | H24 | H26 | 120.0° | 120.0° |
| S52 | C58 | H25 | H26 | 120.0° | 120.0° |
| C43 | C44 | C45 | H22 | 180.0° | 179.7° |
| C43 | C44 | C45 | H23 | 180.0° | 179.7° |
| CL6 | C43 | C44 | C45 | 180.0° | 179.8° |
| CL6 | C43 | C44 | H22 | 0.0° | 0.1° |
| O56 | S52 | C58 | H24 | 64.8° | 51.6° |
| O56 | S52 | C58 | H25 | 175.2° | 68.4° |
| O56 | S52 | C58 | H26 | 55.2° | 171.6° |
| O54 | S52 | C58 | H24 | 65.4° | 171.6° |
| O54 | S52 | C58 | H25 | 54.6° | 68.4° |
| O54 | S52 | C58 | H26 | 174.6° | 51.6° |
| H1 | C4 | C5 | H3 | 57.3° | 63.2° |
| H1 | C4 | C5 | H4 | 62.1° | 56.8° |
| H2 | C4 | C5 | H3 | 177.0° | 56.9° |
| H2 | C4 | C5 | H4 | 57.6° | 176.9° |
| H5 | C13 | C15 | H13 | 173.5° | 60.0° |
| H5 | C13 | C15 | H14 | 54.3° | 180.0° |
| H6 | C13 | C15 | H13 | 68.3° | 180.0° |
| H6 | C13 | C15 | H14 | 172.5° | 60.1° |
| H7 | C1 | C2 | H9 | 58.1° | 177.1° |
| H7 | C1 | C2 | H10 | 61.6° | 56.9° |
| H8 | C1 | C2 | H9 | 177.4° | 56.9° |
| H8 | C1 | C2 | H10 | 57.7° | 63.3° |
| H11 | C31 | C30 | H17 | 37.2° | 74.9° |
| H11 | C31 | C30 | H18 | 157.3° | 45.5° |
| H12 | C31 | C30 | H17 | 82.7° | 45.3° |
| H12 | C31 | C30 | H18 | 37.3° | 165.6° |
| H13 | C15 | C17 | H15 | 54.3° | 180.0° |
| H13 | C15 | C17 | H16 | 64.8° | 60.0° |
| H14 | C15 | C17 | H15 | 173.6° | 59.9° |
| H14 | C15 | C17 | H16 | 54.4° | NaN° |
| H22 | C44 | C45 | H23 | 0.0° | 0.0° |
| H24 | C58 | H25 | H26 | 120.0° | 120.0° |
| H28 | C71 | C72 | H29 | 0.3° | 0.3° |
| H30 | C79 | C80 | H32 | 161.8° | 51.0° |
| H31 | C79 | C80 | H32 | 40.9° | 170.8° |
| H32 | C80 | N81 | H46 | 172.9° | 171.8° |
| H33 | C82 | N81 | H46 | 171.9° | 49.3° |
| H34 | C82 | N81 | H46 | 51.0° | 168.9° |
| H35 | C94 | C95 | H37 | 58.5° | 65.6° |
| H35 | C94 | C95 | H38 | 177.7° | 54.5° |
| H36 | C94 | C95 | H37 | 60.6° | 54.8° |
| H36 | C94 | C95 | H38 | 58.6° | 174.9° |
| H37 | C95 | C96 | H39 | 23.4° | 61.3° |
| H37 | C95 | C96 | H40 | 96.0° | 58.7° |
| H38 | C95 | C96 | H39 | 142.6° | 178.6° |
| H38 | C95 | C96 | H40 | 23.1° | 61.5° |
| H39 | C96 | C97 | H41 | 34.6° | 61.3° |
| H39 | C96 | C97 | H42 | 84.9° | 178.6° |
| H40 | C96 | C97 | H41 | 154.0° | 58.7° |
| H40 | C96 | C97 | H42 | 34.5° | 61.4° |
| H41 | C97 | C98 | H43 | 176.2° | 54.8° |
| H41 | C97 | C98 | H44 | 64.5° | 65.5° |
| H42 | C97 | C98 | H43 | 64.3° | 174.9° |
| H42 | C97 | C98 | H44 | 55.0° | 54.6° |
