# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 20:47:39 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc5sc(CCc6ccccc6)nc5c4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 43B  43B  N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide  ligand  78  48  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_43B
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 43B  C8   C  CH2    0  -0.510   -9.3464   2.6334   0.0539
 43B  C9   C  CH2    0  -0.508   -9.4441   1.1585   0.4781
 43B  C10  C  CR5    0   0.049   -8.4193   0.3242  -0.2103
 43B  S11  S  S2     0   0.226   -8.7765  -0.4124  -1.7576
 43B  C12  C  CR56   0  -0.252   -7.1651  -1.0333  -1.8036
 43B  C13  C  CR56   0   0.382   -6.4863  -0.6304  -0.6430
 43B  N14  N  N      0  -0.394   -7.2256   0.1346   0.2274
 43B  C15  C  CR16   0  -0.384   -5.1618  -1.0119  -0.4485
 43B  C16  C  CR6    0   0.093   -4.5240  -1.7913  -1.4040
 43B  C17  C  CR16   0  -0.319   -5.2274  -2.1849  -2.5569
 43B  C18  C  CR16   0  -0.262   -6.5415  -1.8164  -2.7674
 43B  C19  C  CR6    0   0.098   -3.1223  -2.2078  -1.2084
 43B  C20  C  CR16   0  -0.299   -2.2433  -2.3123  -2.2886
 43B  C21  C  CR16   0  -0.241   -0.9286  -2.6953  -2.1011
 43B  C22  C  CR6    0  -0.043   -0.4528  -2.9973  -0.8262
 43B  C23  C  CR16   0  -0.265   -1.3236  -2.8920   0.2566
 43B  C24  C  CR16   0  -0.291   -2.6367  -2.5020   0.0665
 43B  C25  C  C      0   0.596    0.9720  -3.3951  -0.6970
 43B  N26  N  NC1    0  -0.843    1.3350  -3.9804   0.4892
 43B  S27  S  S      0   1.403    2.9044  -4.4803   0.8236
 43B  C28  C  CR6    0  -0.250    3.8562  -3.0112   0.7641
 43B  O29  O  O      0  -0.429    1.7856  -3.2189  -1.5790
 43B  O30  O  OS     0  -0.621    3.3579  -5.3766  -0.2176
 43B  O31  O  OS     0  -0.639    2.8189  -4.9462   2.1954
 43B  C32  C  CR16   0  -0.268    3.8495  -2.1724   1.8530
 43B  C33  C  CR6    0   0.211    4.6096  -1.0094   1.8448
 43B  C34  C  CR6    0   0.436    5.4192  -0.6600   0.7215
 43B  C35  C  CR16   0  -0.372    5.3911  -1.5669  -0.3712
 43B  C36  C  CR16   0  -0.184    4.6360  -2.7050  -0.3567
 43B  N37  N  N      1   0.352    4.5401  -0.1940   3.0251
 43B  O38  O  O     -1  -0.384    3.8343  -0.5506   3.9403
 43B  O39  O  O      0  -0.414    5.1934   0.8333   3.0668
 43B  N40  N  NH1    0  -0.673    6.1761   0.4347   0.6491
 43B  C41  C  CH2    0  -0.259    7.0014   0.7751  -0.4892
 43B  C42  C  CH2    0  -0.629    7.7236   2.0805  -0.1974
 43B  S43  S  S2     0   0.058    8.7403   2.4788  -1.6384
 43B  C44  C  CR6    0  -0.096    9.5930   3.9420  -1.1535
 43B  C45  C  CR16   0  -0.268   10.4848   4.4742  -2.0879
 43B  C46  C  CR16   0  -0.242   11.2016   5.6217  -1.7921
 43B  C47  C  CR16   0  -0.270   11.0427   6.2561  -0.5652
 43B  C48  C  CR16   0  -0.236   10.1568   5.7276   0.3608
 43B  C49  C  CR16   0  -0.263    9.4308   4.5771   0.0749
 43B  C1   C  CR16   0  -0.271  -12.2432   4.9734   2.2061
 43B  C2   C  CR16   0  -0.240  -10.9441   4.8585   2.6834
 43B  C3   C  CR16   0  -0.308  -10.0065   4.1138   1.9798
 43B  C4   C  CR6    0   0.127  -10.3499   3.4752   0.7908
 43B  C5   C  CR16   0  -0.305  -11.6561   3.5966   0.3216
 43B  C6   C  CR16   0  -0.240  -12.5971   4.3392   1.0219
 43B  HD1  H  HCH2   0   0.263   -8.3347   2.9927   0.2526
 43B  HD2  H  HCH2   0   0.258   -9.5087   2.7125  -1.0236
 43B  HE1  H  HCH2   0   0.272  -10.4464   0.7794   0.2686
 43B  HE2  H  HCH2   0   0.280   -9.2817   1.0735   1.5537
 43B  HF   H  HCR6   0   0.268   -4.6419  -0.6759   0.4396
 43B  HG   H  HCR6   0   0.266   -4.7417  -2.8132  -3.2920
 43B  HH   H  HCR6   0   0.278   -7.0657  -2.1402  -3.6563
 43B  HI1  H  HCR6   0   0.266   -2.5799  -2.0706  -3.2881
 43B  HJ1  H  HCR6   0   0.270   -0.2672  -2.7590  -2.9543
 43B  HJ2  H  HCR6   0   0.260   -1.0011  -3.0925   1.2699
 43B  HI2  H  HCR6   0   0.269   -3.2927  -2.4461   0.9251
 43B  H26  H  HNC1   0   0.448    0.6654  -4.1746   1.2227
 43B  HK   H  HCR6   0   0.322    3.2543  -2.4084   2.7238
 43B  HL   H  HCR6   0   0.307    5.9881  -1.3582  -1.2466
 43B  HM   H  HCR6   0   0.297    4.6583  -3.3633  -1.2131
 43B  H40  H  HNH1   0   0.425    6.1768   1.0521   1.4453
 43B  HN1  H  HCH2   0   0.266    7.7308  -0.0174  -0.6792
 43B  HN2  H  HCH2   0   0.266    6.3844   0.8801  -1.3857
 43B  HO1  H  HCH2   0   0.294    7.0021   2.8796  -0.0183
 43B  HO2  H  HCH2   0   0.294    8.3569   1.9685   0.6840
 43B  HP1  H  HCR6   0   0.265   10.6205   3.9918  -3.0486
 43B  HQ1  H  HCR6   0   0.262   11.8888   6.0214  -2.5263
 43B  HR   H  HCR6   0   0.258   11.6032   7.1529  -0.3367
 43B  HQ2  H  HCR6   0   0.262   10.0220   6.2090   1.3209
 43B  HP2  H  HCR6   0   0.269    8.7479   4.1935   0.8200
 43B  HB1  H  HCR6   0   0.254  -10.6586   5.3512   3.6040
 43B  HC1  H  HCR6   0   0.248   -8.9934   4.0324   2.3569
 43B  HC2  H  HCR6   0   0.248  -11.9384   3.1095  -0.6048
 43B  HB2  H  HCR6   0   0.254  -13.6068   4.4254   0.6411
 43B  HA   H  HCR6   0   0.255  -12.9740   5.5571   2.7505

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 43B  C8   C9   single    1.538  0.020  1.538
 43B  C8   C4   single    1.503  0.020  1.503
 43B  C8   HD1  single    0.970  0.020  1.090
 43B  C8   HD2  single    0.970  0.020  1.090
 43B  C9   C10  single    1.490  0.020  1.490
 43B  C9   HE1  single    0.970  0.020  1.090
 43B  C9   HE2  single    0.970  0.020  1.090
 43B  C10  S11  aromatic  1.751  0.020  1.751
 43B  C10  N14  aromatic  1.285  0.020  1.285
 43B  S11  C12  aromatic  1.728  0.020  1.728
 43B  C12  C13  aromatic  1.404  0.020  1.404
 43B  C12  C18  aromatic  1.390  0.020  1.390
 43B  C13  N14  aromatic  1.375  0.020  1.375
 43B  C13  C15  aromatic  1.392  0.020  1.392
 43B  C15  C16  aromatic  1.388  0.020  1.388
 43B  C15  HF   single    0.930  0.020  1.080
 43B  C16  C17  aromatic  1.407  0.020  1.407
 43B  C16  C19  single    1.475  0.020  1.475
 43B  C17  C18  aromatic  1.381  0.020  1.381
 43B  C17  HG   single    0.930  0.020  1.080
 43B  C18  HH   single    0.930  0.020  1.080
 43B  C19  C20  aromatic  1.397  0.020  1.397
 43B  C19  C24  aromatic  1.396  0.020  1.396
 43B  C20  C21  aromatic  1.382  0.020  1.382
 43B  C20  HI1  single    0.930  0.020  1.080
 43B  C21  C22  aromatic  1.394  0.020  1.394
 43B  C21  HJ1  single    0.930  0.020  1.080
 43B  C22  C23  aromatic  1.393  0.020  1.393
 43B  C22  C25  single    1.485  0.020  1.485
 43B  C23  C24  aromatic  1.383  0.020  1.383
 43B  C23  HJ2  single    0.930  0.020  1.080
 43B  C24  HI2  single    0.930  0.020  1.080
 43B  C25  N26  single    1.372  0.020  1.372
 43B  C25  O29  double    1.213  0.020  1.213
 43B  N26  S27  single    1.681  0.020  1.681
 43B  N26  H26  single    0.860  0.020  1.020
 43B  S27  C28  single    1.751  0.020  1.751
 43B  S27  O30  double    1.447  0.020  1.447
 43B  S27  O31  double    1.451  0.020  1.451
 43B  C28  C32  aromatic  1.374  0.020  1.374
 43B  C28  C36  aromatic  1.399  0.020  1.399
 43B  C32  C33  aromatic  1.389  0.020  1.389
 43B  C32  HK   single    0.930  0.020  1.080
 43B  C33  C34  aromatic  1.428  0.020  1.428
 43B  C33  N37  single    1.436  0.020  1.436
 43B  C34  C35  aromatic  1.420  0.020  1.420
 43B  C34  N40  single    1.333  0.020  1.333
 43B  C35  C36  aromatic  1.366  0.020  1.366
 43B  C35  HL   single    0.930  0.020  1.080
 43B  C36  HM   single    0.930  0.020  1.080
 43B  N37  O38  single    1.210  0.020  1.210
 43B  N37  O39  double    1.218  0.020  1.218
 43B  N40  C41  single    1.447  0.020  1.447
 43B  N40  H40  single    0.860  0.020  1.020
 43B  C41  C42  single    1.520  0.020  1.520
 43B  C41  HN1  single    0.970  0.020  1.090
 43B  C41  HN2  single    0.970  0.020  1.090
 43B  C42  S43  single    1.808  0.020  1.808
 43B  C42  HO1  single    0.970  0.020  1.090
 43B  C42  HO2  single    0.970  0.020  1.090
 43B  S43  C44  single    1.762  0.020  1.762
 43B  C44  C45  aromatic  1.397  0.020  1.397
 43B  C44  C49  aromatic  1.392  0.020  1.392
 43B  C45  C46  aromatic  1.385  0.020  1.385
 43B  C45  HP1  single    0.930  0.020  1.080
 43B  C46  C47  aromatic  1.390  0.020  1.390
 43B  C46  HQ1  single    0.930  0.020  1.080
 43B  C47  C48  aromatic  1.386  0.020  1.386
 43B  C47  HR   single    0.930  0.020  1.080
 43B  C48  C49  aromatic  1.390  0.020  1.390
 43B  C48  HQ2  single    0.930  0.020  1.080
 43B  C49  HP2  single    0.930  0.020  1.080
 43B  C1   C2   aromatic  1.389  0.020  1.389
 43B  C1   C6   aromatic  1.389  0.020  1.389
 43B  C1   HA   single    0.930  0.020  1.080
 43B  C2   C3   aromatic  1.389  0.020  1.389
 43B  C2   HB1  single    0.930  0.020  1.080
 43B  C3   C4   aromatic  1.393  0.020  1.393
 43B  C3   HC1  single    0.930  0.020  1.080
 43B  C4   C5   aromatic  1.393  0.020  1.393
 43B  C5   C6   aromatic  1.388  0.020  1.388
 43B  C5   HC2  single    0.930  0.020  1.080
 43B  C6   HB2  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 43B  HD2  C8   HD1  107.05  3.000
 43B  HD2  C8   C4   110.11  3.000
 43B  HD1  C8   C4   110.20  3.000
 43B  HD2  C8   C9   109.39  3.000
 43B  HD1  C8   C9   108.92  3.000
 43B  C4   C8   C9   111.07  3.000
 43B  HE2  C9   HE1  107.38  3.000
 43B  HE2  C9   C10  108.02  3.000
 43B  HE1  C9   C10  110.38  3.000
 43B  HE2  C9   C8   109.71  3.000
 43B  HE1  C9   C8   109.78  3.000
 43B  C10  C9   C8   111.47  3.000
 43B  N14  C10  S11  115.36  3.000
 43B  N14  C10  C9   124.33  3.000
 43B  S11  C10  C9   120.25  3.000
 43B  C12  S11  C10   89.11  3.000
 43B  C18  C12  C13  121.22  3.000
 43B  C18  C12  S11  129.76  3.000
 43B  C13  C12  S11  109.02  3.000
 43B  C15  C13  N14  125.16  3.000
 43B  C15  C13  C12  119.80  3.000
 43B  N14  C13  C12  115.04  3.000
 43B  C13  N14  C10  111.47  3.000
 43B  HF   C15  C16  121.22  3.000
 43B  HF   C15  C13  119.11  3.000
 43B  C16  C15  C13  119.66  3.000
 43B  C19  C16  C17  120.32  3.000
 43B  C19  C16  C15  120.25  3.000
 43B  C17  C16  C15  119.43  3.000
 43B  HG   C17  C18  118.58  3.000
 43B  HG   C17  C16  119.65  3.000
 43B  C18  C17  C16  121.74  3.000
 43B  HH   C18  C17  120.44  3.000
 43B  HH   C18  C12  121.42  3.000
 43B  C17  C18  C12  118.14  3.000
 43B  C24  C19  C20  118.15  3.000
 43B  C24  C19  C16  120.75  3.000
 43B  C20  C19  C16  121.10  3.000
 43B  HI1  C20  C21  118.90  3.000
 43B  HI1  C20  C19  120.13  3.000
 43B  C21  C20  C19  120.96  3.000
 43B  HJ1  C21  C22  120.00  3.000
 43B  HJ1  C21  C20  119.41  3.000
 43B  C22  C21  C20  120.59  3.000
 43B  C25  C22  C23  123.52  3.000
 43B  C25  C22  C21  117.72  3.000
 43B  C23  C22  C21  118.75  3.000
 43B  HJ2  C23  C24  117.64  3.000
 43B  HJ2  C23  C22  121.83  3.000
 43B  C24  C23  C22  120.52  3.000
 43B  HI2  C24  C23  118.76  3.000
 43B  HI2  C24  C19  120.20  3.000
 43B  C23  C24  C19  121.02  3.000
 43B  O29  C25  N26  120.89  3.000
 43B  O29  C25  C22  122.78  3.000
 43B  N26  C25  C22  116.33  3.000
 43B  H26  N26  S27  114.62  3.000
 43B  H26  N26  C25  122.25  3.000
 43B  S27  N26  C25  123.10  3.000
 43B  O31  S27  O30  119.99  3.000
 43B  O31  S27  C28  109.48  3.000
 43B  O30  S27  C28  108.96  3.000
 43B  O31  S27  N26  103.21  3.000
 43B  O30  S27  N26  109.50  3.000
 43B  C28  S27  N26  104.55  3.000
 43B  C36  C28  C32  120.24  3.000
 43B  C36  C28  S27  120.90  3.000
 43B  C32  C28  S27  118.84  3.000
 43B  HK   C32  C33  119.26  3.000
 43B  HK   C32  C28  120.51  3.000
 43B  C33  C32  C28  120.23  3.000
 43B  N37  C33  C34  122.34  3.000
 43B  N37  C33  C32  116.36  3.000
 43B  C34  C33  C32  121.30  3.000
 43B  N40  C34  C35  119.59  3.000
 43B  N40  C34  C33  124.45  3.000
 43B  C35  C34  C33  115.96  3.000
 43B  HL   C35  C36  118.37  3.000
 43B  HL   C35  C34  119.30  3.000
 43B  C36  C35  C34  122.33  3.000
 43B  HM   C36  C35  119.21  3.000
 43B  HM   C36  C28  120.87  3.000
 43B  C35  C36  C28  119.93  3.000
 43B  O39  N37  O38  122.39  3.000
 43B  O39  N37  C33  118.75  3.000
 43B  O38  N37  C33  118.86  3.000
 43B  H40  N40  C41  118.51  3.000
 43B  H40  N40  C34  117.43  3.000
 43B  C41  N40  C34  124.05  3.000
 43B  HN2  C41  HN1  107.67  3.000
 43B  HN2  C41  C42  110.06  3.000
 43B  HN1  C41  C42  109.80  3.000
 43B  HN2  C41  N40  110.23  3.000
 43B  HN1  C41  N40  110.28  3.000
 43B  C42  C41  N40  108.79  3.000
 43B  HO2  C42  HO1  109.04  3.000
 43B  HO2  C42  S43  109.88  3.000
 43B  HO1  C42  S43  109.95  3.000
 43B  HO2  C42  C41  110.04  3.000
 43B  HO1  C42  C41  110.25  3.000
 43B  S43  C42  C41  107.66  3.000
 43B  C44  S43  C42  103.64  3.000
 43B  C49  C44  C45  119.38  3.000
 43B  C49  C44  S43  124.43  3.000
 43B  C45  C44  S43  116.19  3.000
 43B  HP1  C45  C46  119.57  3.000
 43B  HP1  C45  C44  120.22  3.000
 43B  C46  C45  C44  120.21  3.000
 43B  HQ1  C46  C47  120.18  3.000
 43B  HQ1  C46  C45  119.33  3.000
 43B  C47  C46  C45  120.49  3.000
 43B  HR   C47  C48  120.40  3.000
 43B  HR   C47  C46  120.36  3.000
 43B  C48  C47  C46  119.24  3.000
 43B  HQ2  C48  C49  119.04  3.000
 43B  HQ2  C48  C47  120.17  3.000
 43B  C49  C48  C47  120.79  3.000
 43B  HP2  C49  C48  118.81  3.000
 43B  HP2  C49  C44  121.31  3.000
 43B  C48  C49  C44  119.88  3.000
 43B  HA   C1   C6   120.20  3.000
 43B  HA   C1   C2   120.22  3.000
 43B  C6   C1   C2   119.58  3.000
 43B  HB1  C2   C3   119.79  3.000
 43B  HB1  C2   C1   120.09  3.000
 43B  C3   C2   C1   120.12  3.000
 43B  HC1  C3   C4   119.54  3.000
 43B  HC1  C3   C2   119.67  3.000
 43B  C4   C3   C2   120.79  3.000
 43B  C5   C4   C3   118.60  3.000
 43B  C5   C4   C8   120.65  3.000
 43B  C3   C4   C8   120.72  3.000
 43B  HC2  C5   C6   119.67  3.000
 43B  HC2  C5   C4   119.52  3.000
 43B  C6   C5   C4   120.81  3.000
 43B  HB2  C6   C5   119.82  3.000
 43B  HB2  C6   C1   120.08  3.000
 43B  C5   C6   C1   120.10  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 43B  CONST_01  C13  C12  S11  C10     0.00   0.0  0
 43B  CONST_02  C18  C12  S11  C10   180.00   0.0  0
 43B  CONST_03  C12  C13  N14  C10     0.00   0.0  0
 43B  CONST_04  C15  C13  N14  C10   180.00   0.0  0
 43B  CONST_05  C13  N14  C10  S11     0.00   0.0  0
 43B  CONST_06  N14  C13  C12  S11     0.00   0.0  0
 43B  CONST_07  C15  C13  C12  S11   180.00   0.0  0
 43B  CONST_08  C17  C18  C12  S11   180.00   0.0  0
 43B  CONST_09  N14  C10  S11  C12     0.00   0.0  0
 43B  CONST_10  C16  C15  C13  C12     0.00   0.0  0
 43B  CONST_11  C16  C17  C18  C12     0.00   0.0  0
 43B  CONST_12  C17  C18  C12  C13     0.00   0.0  0
 43B  CONST_13  C17  C16  C15  C13     0.00   0.0  0
 43B  CONST_14  C19  C16  C15  C13   180.00   0.0  0
 43B  CONST_15  C18  C12  C13  N14   180.00   0.0  0
 43B  CONST_16  C16  C15  C13  N14   180.00   0.0  0
 43B  CONST_17  C18  C12  C13  C15     0.00   0.0  0
 43B  CONST_18  C18  C17  C16  C15     0.00   0.0  0
 43B  CONST_21  C21  C20  C19  C16   180.00   0.0  0
 43B  CONST_22  C23  C24  C19  C16   180.00   0.0  0
 43B  CONST_25  C19  C16  C17  C18   180.00   0.0  0
 43B  CONST_26  C22  C21  C20  C19     0.00   0.0  0
 43B  CONST_27  C22  C23  C24  C19     0.00   0.0  0
 43B  CONST_28  C23  C24  C19  C20     0.00   0.0  0
 43B  CONST_29  C23  C22  C21  C20     0.00   0.0  0
 43B  CONST_30  C24  C19  C20  C21     0.00   0.0  0
 43B  CONST_31  C24  C23  C22  C21     0.00   0.0  0
 43B  CONST_32  C34  C33  C32  C28     0.00   0.0  0
 43B  CONST_33  C34  C35  C36  C28     0.00   0.0  0
 43B  CONST_34  C35  C36  C28  C32     0.00   0.0  0
 43B  CONST_35  C35  C34  C33  C32     0.00   0.0  0
 43B  CONST_36  C36  C28  C32  C33     0.00   0.0  0
 43B  CONST_37  C36  C35  C34  C33     0.00   0.0  0
 43B  CONST_38  C47  C46  C45  C44     0.00   0.0  0
 43B  CONST_39  C47  C48  C49  C44     0.00   0.0  0
 43B  CONST_40  C48  C49  C44  C45     0.00   0.0  0
 43B  CONST_41  C48  C47  C46  C45     0.00   0.0  0
 43B  CONST_42  C49  C44  C45  C46     0.00   0.0  0
 43B  CONST_43  C49  C48  C47  C46     0.00   0.0  0
 43B  CONST_44  C4   C3   C2   C1      0.00   0.0  0
 43B  CONST_45  C4   C5   C6   C1      0.00   0.0  0
 43B  CONST_46  C5   C6   C1   C2      0.00   0.0  0
 43B  CONST_47  C5   C4   C3   C2      0.00   0.0  0
 43B  CONST_48  C6   C1   C2   C3      0.00   0.0  0
 43B  CONST_49  C6   C5   C4   C3      0.00   0.0  0
 43B  CONST_50  C2   C3   C4   C8    180.00   0.0  0
 43B  CONST_51  C6   C5   C4   C8    180.00   0.0  0
 43B  CONST_52  C12  S11  C10  C9    180.00   0.0  0
 43B  CONST_53  C13  N14  C10  C9    180.00   0.0  0
 43B  CONST_54  C25  C22  C21  C20   180.00   0.0  0
 43B  CONST_55  C25  C22  C23  C24   180.00   0.0  0
 43B  CONST_56  C33  C32  C28  S27   180.00   0.0  0
 43B  CONST_57  C35  C36  C28  S27   180.00   0.0  0
 43B  CONST_58  N37  C33  C32  C28   180.00   0.0  0
 43B  CONST_59  N40  C34  C33  C32   180.00   0.0  0
 43B  CONST_60  N37  C33  C34  C35   180.00   0.0  0
 43B  CONST_61  N40  C34  C35  C36   180.00   0.0  0
 43B  CONST_62  C46  C45  C44  S43   180.00   0.0  0
 43B  CONST_63  C48  C49  C44  S43   180.00   0.0  0
 43B  CONST_64  HH   C18  C12  S11     0.00   0.0  0
 43B  CONST_65  HF   C15  C13  C12   180.00   0.0  0
 43B  CONST_66  HG   C17  C18  C12   180.00   0.0  0
 43B  CONST_67  HI1  C20  C19  C16     0.00   0.0  0
 43B  CONST_68  HI2  C24  C19  C16     0.00   0.0  0
 43B  CONST_69  HJ1  C21  C20  C19   180.00   0.0  0
 43B  CONST_70  HJ2  C23  C24  C19   180.00   0.0  0
 43B  CONST_71  HL   C35  C36  C28   180.00   0.0  0
 43B  CONST_72  HM   C36  C28  C32   180.00   0.0  0
 43B  CONST_73  HK   C32  C33  C34   180.00   0.0  0
 43B  CONST_74  HQ1  C46  C45  C44   180.00   0.0  0
 43B  CONST_75  HQ2  C48  C49  C44   180.00   0.0  0
 43B  CONST_76  HP2  C49  C44  C45   180.00   0.0  0
 43B  CONST_77  HR   C47  C46  C45   180.00   0.0  0
 43B  CONST_78  HP1  C45  C46  C47   180.00   0.0  0
 43B  CONST_79  HC1  C3   C2   C1    180.00   0.0  0
 43B  CONST_80  HC2  C5   C6   C1    180.00   0.0  0
 43B  CONST_81  HB2  C6   C1   C2    180.00   0.0  0
 43B  CONST_82  HA   C1   C2   C3    180.00   0.0  0
 43B  CONST_83  HB1  C2   C3   C4    180.00   0.0  0
 43B  CONST_84  O38  N37  C33  C32     0.00   0.0  0
 43B  CONST_85  O39  N37  C33  C32   180.00   0.0  0
 43B  CONST_86  C41  N40  C34  C33   180.00   0.0  0
 43B  CONST_87  O38  N37  C33  C34   180.00   0.0  0
 43B  CONST_88  O39  N37  C33  C34     0.00   0.0  0
 43B  CONST_89  C41  N40  C34  C35     0.00   0.0  0
 43B  CONST_90  H40  N40  C34  C33     0.00   0.0  0
 43B  CONST_91  S27  N26  C25  C22   180.00   0.0  0
 43B  CONST_92  H26  N26  C25  C22     0.00   0.0  0
 43B  CONST_93  O29  C25  N26  S27     0.00   0.0  0
 43B  Var_01    S11  C10  C9   C8    -89.17  30.0  2
 43B  Var_02    C3   C4   C8   C9     92.59  30.0  2
 43B  Var_03    C4   C8   C9   C10  -177.91  30.0  1
 43B  Var_04    N26  C25  C22  C21  -165.31  30.0  2
 43B  Var_05    C32  C28  S27  N26    79.84  30.0  2
 43B  Var_06    C45  C44  S43  C42   179.06  30.0  2
 43B  Var_07    C28  S27  N26  C25    62.01  30.0  3
 43B  Var_08    C42  C41  N40  C34  -179.40  30.0  3
 43B  Var_09    HO1  C42  S43  C44    63.07  30.0  1
 43B  Var_10    S43  C42  C41  N40  -179.84  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 43B  plan-1  C16  0.020
 43B  plan-1  C19  0.020
 43B  plan-1  C20  0.020
 43B  plan-1  C21  0.020
 43B  plan-1  C22  0.020
 43B  plan-1  C23  0.020
 43B  plan-1  C24  0.020
 43B  plan-1  C25  0.020
 43B  plan-1  HI1  0.020
 43B  plan-1  HJ1  0.020
 43B  plan-1  HJ2  0.020
 43B  plan-1  HI2  0.020
 43B  plan-2  S27  0.020
 43B  plan-2  C28  0.020
 43B  plan-2  C32  0.020
 43B  plan-2  C33  0.020
 43B  plan-2  C34  0.020
 43B  plan-2  C35  0.020
 43B  plan-2  C36  0.020
 43B  plan-2  N37  0.020
 43B  plan-2  N40  0.020
 43B  plan-2  HK   0.020
 43B  plan-2  HL   0.020
 43B  plan-2  HM   0.020
 43B  plan-3  S43  0.020
 43B  plan-3  C44  0.020
 43B  plan-3  C45  0.020
 43B  plan-3  C46  0.020
 43B  plan-3  C47  0.020
 43B  plan-3  C48  0.020
 43B  plan-3  C49  0.020
 43B  plan-3  HP1  0.020
 43B  plan-3  HQ1  0.020
 43B  plan-3  HR   0.020
 43B  plan-3  HQ2  0.020
 43B  plan-3  HP2  0.020
 43B  plan-4  C8   0.020
 43B  plan-4  C1   0.020
 43B  plan-4  C2   0.020
 43B  plan-4  C3   0.020
 43B  plan-4  C4   0.020
 43B  plan-4  C5   0.020
 43B  plan-4  C6   0.020
 43B  plan-4  HB1  0.020
 43B  plan-4  HC1  0.020
 43B  plan-4  HC2  0.020
 43B  plan-4  HB2  0.020
 43B  plan-4  HA   0.020
 43B  plan-5  C9   0.020
 43B  plan-5  C10  0.020
 43B  plan-5  S11  0.020
 43B  plan-5  C12  0.020
 43B  plan-5  C13  0.020
 43B  plan-5  N14  0.020
 43B  plan-5  C15  0.020
 43B  plan-5  C16  0.020
 43B  plan-5  C17  0.020
 43B  plan-5  C18  0.020
 43B  plan-5  C19  0.020
 43B  plan-5  HF   0.020
 43B  plan-5  HG   0.020
 43B  plan-5  HH   0.020
 43B  plan-6  C22  0.020
 43B  plan-6  C25  0.020
 43B  plan-6  N26  0.020
 43B  plan-6  S27  0.020
 43B  plan-6  O29  0.020
 43B  plan-6  H26  0.020
 43B  plan-7  C33  0.020
 43B  plan-7  N37  0.020
 43B  plan-7  O38  0.020
 43B  plan-7  O39  0.020
 43B  plan-8  C34  0.020
 43B  plan-8  N40  0.020
 43B  plan-8  C41  0.020
 43B  plan-8  H40  0.020

