# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:31:22 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC)c(Cl)c2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34
#
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
 G43  G43  '[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate'  ligand  81  42  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_G43
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
 G43  O8   O   OS    0  -0.661   6.2391  -0.1889  -0.2705
 G43  S    S   S     0   1.377   5.0126  -0.6963   0.3305
 G43  O7   O   OS    0  -0.656   5.1302  -1.6381   1.4391
 G43  C18  C   CR6   0  -0.233   4.0221   0.6510   0.8848
 G43  C23  C   CR16  0  -0.221   3.1940   0.5029   1.9853
 G43  C22  C   CR16  0  -0.365   2.3206   1.5188   2.3405
 G43  C21  C   CR6   0   0.409   2.2842   2.6950   1.5924
 G43  C20  C   CR16  0  -0.332   3.1495   2.8488   0.5005
 G43  C19  C   CR16  0  -0.212   4.0063   1.8316   0.1437
 G43  O1   O   O2    0  -0.460   1.4667   3.7202   1.8461
 G43  C26  C   CH3   0  -0.461   0.5657   3.6225   2.9377
 G43  N2   N   N     0  -0.591   4.1057  -1.3135  -0.8957
 G43  C16  C   CH2   0  -0.268   4.7708  -1.8490  -2.0823
 G43  C17  C   CH1   0  -0.256   5.6539  -3.0784  -1.8662
 G43  C25  C   CH3   0  -0.665   4.9260  -4.2202  -1.1671
 G43  C24  C   CH3   0  -0.656   6.2010  -3.5269  -3.2175
 G43  C15  C   CH2   0  -0.366   2.7392  -1.7129  -0.5797
 G43  C7   C   CH1   0   0.048   1.7137  -0.6960  -1.0776
 G43  O6   O   OH1   0  -0.657   1.5959  -0.6986  -2.4827
 G43  C6   C   CH1   0  -0.102   0.3628  -0.8547  -0.3735
 G43  C8   C   CH2   0  -0.553  -0.2996  -2.2261  -0.6068
 G43  C9   C   CR6   0   0.121  -1.6131  -2.3205   0.1123
 G43  N1   N   NH1   0  -0.663  -0.5096   0.2160  -0.7902
 G43  C4   C   C     0   0.778  -1.3091   0.8866   0.0615
 G43  O5   O   O     0  -0.498  -1.2660   0.8305   1.2710
 G43  O4   O   O2    0  -0.492  -2.1644   1.6585  -0.6251
 G43  C5   C   CH1   0   0.013  -3.1280   2.4034   0.1097
 G43  C50  C   CH1   0  -0.421  -4.2912   2.7814  -0.8154
 G43  C27  C   CH1   0   0.329  -3.9645   4.2235  -1.2692
 G43  O50  O   O2    0  -0.500  -2.7426   4.5682  -0.6565
 G43  C3   C   CH2   0  -0.204  -2.5835   3.7689   0.4966
 G43  O9   O   O2    0  -0.497  -3.8372   4.2195  -2.6499
 G43  C2   C   CH2   0  -0.191  -3.6193   2.8840  -3.0976
 G43  C1   C   CH2   0  -0.458  -4.4256   2.0234  -2.1350
 G43  C11  C   CR16  0  -0.278  -1.6816  -2.7678   1.4242
 G43  C13  C   CR16  0  -0.379  -2.8755  -2.7686   2.1312
 G43  C14  C   CR6   0   0.438  -4.0452  -2.3004   1.5395
 G43  O60  O   O2    0  -0.456  -5.2431  -2.2491   2.1387
 G43  C60  C   CH3   0  -0.438  -5.3463  -2.7115   3.4724
 G43  C12  C   CR6   0  -0.134  -3.9745  -1.8541   0.2171
 G43  C10  C   CR16  0  -0.266  -2.7871  -1.8734  -0.4886
 G43  CL1  CL  CL    0  -0.111  -5.4148  -1.2599  -0.5381
 G43  H1   H   HCR6  0   0.291   3.2096  -0.4044   2.5738
 G43  H2   H   HCR6  0   0.293   1.6728   1.3720   3.1926
 G43  H3   H   HCR6  0   0.280   3.1300   3.7687  -0.0695
 G43  H4   H   HCR6  0   0.285   4.6514   1.9540  -0.7161
 G43  H5   H   HCH3  0   0.265  -0.0034   4.5482   2.9465
 G43  H6   H   HCH3  0   0.240  -0.1199   2.7813   2.8184
 G43  H7   H   HCH3  0   0.244   1.0940   3.5252   3.8890
 G43  H8   H   HCH2  0   0.249   3.9709  -2.0882  -2.7849
 G43  H9   H   HCH2  0   0.259   5.3548  -1.0572  -2.5541
 G43  H10  H   HCH1  0   0.225   6.5030  -2.7795  -1.2424
 G43  H11  H   HCH3  0   0.232   4.5870  -3.9413  -0.1687
 G43  H12  H   HCH3  0   0.215   4.0570  -4.5482  -1.7425
 G43  H13  H   HCH3  0   0.236   5.5870  -5.0811  -1.0556
 G43  H14  H   HCH3  0   0.229   6.7192  -2.7162  -3.7324
 G43  H15  H   HCH3  0   0.234   6.9076  -4.3484  -3.0984
 G43  H16  H   HCH3  0   0.218   5.3955  -3.8740  -3.8693
 G43  H17  H   HCH2  0   0.279   2.5531  -2.6961  -1.0192
 G43  H18  H   HCH2  0   0.272   2.6208  -1.8608   0.4966
 G43  H19  H   HCH1  0   0.261   2.0728   0.3030  -0.8241
 G43  H20  H   HOH1  0   0.449   1.3408  -1.5787  -2.7801
 G43  H21  H   HCH1  0   0.273   0.5414  -0.7314   0.6967
 G43  H22  H   HCH2  0   0.251  -0.4504  -2.3893  -1.6781
 G43  H23  H   HCH2  0   0.270   0.3692  -3.0155  -0.2558
 G43  H24  H   HNH1  0   0.393  -0.6860   0.3101  -1.7793
 G43  H25  H   HCH1  0   0.264  -3.4618   1.8330   0.9763
 G43  H26  H   HCH1  0   0.292  -5.2132   2.7514  -0.2351
 G43  H27  H   HCH1  0   0.221  -4.7324   4.9588  -1.0037
 G43  H28  H   HCH2  0   0.224  -3.1581   4.1622   1.3447
 G43  H29  H   HCH2  0   0.252  -1.5299   3.7592   0.7790
 G43  H30  H   HCH2  0   0.236  -3.9584   2.8141  -4.1314
 G43  H31  H   HCH2  0   0.217  -2.5552   2.6298  -3.0717
 G43  H32  H   HCH2  0   0.252  -4.0780   0.9935  -2.0899
 G43  H33  H   HCH2  0   0.251  -5.4739   2.0033  -2.4366
 G43  H34  H   HCR6  0   0.254  -0.7840  -3.1224   1.9170
 G43  H35  H   HCR6  0   0.286  -2.8817  -3.1342   3.1491
 G43  H36  H   HCH3  0   0.232  -4.7201  -2.1318   4.1547
 G43  H37  H   HCH3  0   0.263  -6.3872  -2.5882   3.7594
 G43  H38  H   HCH3  0   0.232  -5.0794  -3.7676   3.5587
 G43  H39  H   HCR6  0   0.271  -2.7778  -1.5326  -1.5165

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
 G43  C26  O1   single    1.419  0.020  1.419
 G43  O1   C21  single    1.336  0.020  1.336
 G43  C21  C20  aromatic  1.402  0.020  1.402
 G43  C21  C22  aromatic  1.394  0.020  1.394
 G43  C20  C19  aromatic  1.377  0.020  1.377
 G43  C25  C17  single    1.524  0.020  1.524
 G43  C22  C23  aromatic  1.386  0.020  1.386
 G43  O6   C7   single    1.410  0.020  1.410
 G43  C19  C18  aromatic  1.394  0.020  1.394
 G43  C15  C7   single    1.528  0.020  1.528
 G43  C15  N2   single    1.458  0.020  1.458
 G43  C16  C17  single    1.529  0.020  1.529
 G43  C16  N2   single    1.462  0.020  1.462
 G43  C17  C24  single    1.525  0.020  1.525
 G43  C23  C18  aromatic  1.385  0.020  1.385
 G43  C7   C6   single    1.532  0.020  1.532
 G43  C18  S    single    1.762  0.020  1.762
 G43  N2   S    single    1.645  0.020  1.645
 G43  S    O7   double    1.459  0.020  1.459
 G43  S    O8   double    1.457  0.020  1.457
 G43  C6   C8   single    1.541  0.020  1.541
 G43  C6   N1   single    1.443  0.020  1.443
 G43  C8   C9   single    1.500  0.020  1.500
 G43  N1   C4   single    1.347  0.020  1.347
 G43  C9   C10  aromatic  1.392  0.020  1.392
 G43  C9   C11  aromatic  1.388  0.020  1.388
 G43  C4   O4   single    1.341  0.020  1.341
 G43  C4   O5   double    1.212  0.020  1.212
 G43  C10  C12  aromatic  1.381  0.020  1.381
 G43  O4   C5   single    1.422  0.020  1.422
 G43  C11  C13  aromatic  1.388  0.020  1.388
 G43  O50  C3   single    1.412  0.020  1.412
 G43  O50  C27  single    1.410  0.020  1.410
 G43  C3   C5   single    1.520  0.020  1.520
 G43  C5   C50  single    1.534  0.020  1.534
 G43  C12  CL1  single    1.731  0.020  1.731
 G43  C12  C14  aromatic  1.397  0.020  1.397
 G43  O9   C2   single    1.425  0.020  1.425
 G43  O9   C27  single    1.387  0.020  1.387
 G43  C2   C1   single    1.522  0.020  1.522
 G43  C27  C50  single    1.547  0.020  1.547
 G43  C13  C14  aromatic  1.392  0.020  1.392
 G43  C1   C50  single    1.528  0.020  1.528
 G43  C14  O60  single    1.340  0.020  1.340
 G43  O60  C60  single    1.415  0.020  1.415
 G43  C23  H1   single    0.930  0.020  1.080
 G43  C22  H2   single    0.930  0.020  1.080
 G43  C20  H3   single    0.930  0.020  1.080
 G43  C19  H4   single    0.930  0.020  1.080
 G43  C26  H5   single    0.970  0.020  1.090
 G43  C26  H6   single    0.970  0.020  1.090
 G43  C26  H7   single    0.970  0.020  1.090
 G43  C16  H8   single    0.970  0.020  1.090
 G43  C16  H9   single    0.970  0.020  1.090
 G43  C17  H10  single    0.970  0.020  1.090
 G43  C25  H11  single    0.970  0.020  1.090
 G43  C25  H12  single    0.970  0.020  1.090
 G43  C25  H13  single    0.970  0.020  1.090
 G43  C24  H14  single    0.970  0.020  1.090
 G43  C24  H15  single    0.970  0.020  1.090
 G43  C24  H16  single    0.970  0.020  1.090
 G43  C15  H17  single    0.970  0.020  1.090
 G43  C15  H18  single    0.970  0.020  1.090
 G43  C7   H19  single    0.970  0.020  1.090
 G43  O6   H20  single    0.850  0.020  0.980
 G43  C6   H21  single    0.970  0.020  1.090
 G43  C8   H22  single    0.970  0.020  1.090
 G43  C8   H23  single    0.970  0.020  1.090
 G43  N1   H24  single    0.860  0.020  1.020
 G43  C5   H25  single    0.970  0.020  1.090
 G43  C50  H26  single    0.970  0.020  1.090
 G43  C27  H27  single    0.970  0.020  1.090
 G43  C3   H28  single    0.970  0.020  1.090
 G43  C3   H29  single    0.970  0.020  1.090
 G43  C2   H30  single    0.970  0.020  1.090
 G43  C2   H31  single    0.970  0.020  1.090
 G43  C1   H32  single    0.970  0.020  1.090
 G43  C1   H33  single    0.970  0.020  1.090
 G43  C11  H34  single    0.930  0.020  1.080
 G43  C13  H35  single    0.930  0.020  1.080
 G43  C60  H36  single    0.970  0.020  1.090
 G43  C60  H37  single    0.970  0.020  1.090
 G43  C60  H38  single    0.970  0.020  1.090
 G43  C10  H39  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
 G43  N2   S    C18  102.21  3.000
 G43  N2   S    O7   111.62  3.000
 G43  C18  S    O7   107.45  3.000
 G43  O7   S    O8   118.05  3.000
 G43  N2   S    O8   106.69  3.000
 G43  C18  S    O8   109.68  3.000
 G43  C19  C18  C23  120.40  3.000
 G43  C23  C18  S    120.29  3.000
 G43  C19  C18  S    119.13  3.000
 G43  H1   C23  C22  118.98  3.000
 G43  H1   C23  C18  120.88  3.000
 G43  C22  C23  C18  120.13  3.000
 G43  H2   C22  C21  121.47  3.000
 G43  H2   C22  C23  118.71  3.000
 G43  C21  C22  C23  119.82  3.000
 G43  O1   C21  C20  116.21  3.000
 G43  C20  C21  C22  119.63  3.000
 G43  O1   C21  C22  124.17  3.000
 G43  H3   C20  C19  120.17  3.000
 G43  H3   C20  C21  119.50  3.000
 G43  C19  C20  C21  120.32  3.000
 G43  H4   C19  C20  119.56  3.000
 G43  H4   C19  C18  120.77  3.000
 G43  C20  C19  C18  119.67  3.000
 G43  C26  O1   C21  118.81  3.000
 G43  H7   C26  H6   109.28  3.000
 G43  H7   C26  H5   108.78  3.000
 G43  H6   C26  H5   109.17  3.000
 G43  H7   C26  O1   111.66  3.000
 G43  H6   C26  O1   111.58  3.000
 G43  H5   C26  O1   106.27  3.000
 G43  C15  N2   C16  120.12  3.000
 G43  C16  N2   S    119.45  3.000
 G43  C15  N2   S    117.24  3.000
 G43  H9   C16  H8   105.85  3.000
 G43  H9   C16  C17  109.60  3.000
 G43  H8   C16  C17  109.76  3.000
 G43  H9   C16  N2   109.18  3.000
 G43  H8   C16  N2   105.63  3.000
 G43  C17  C16  N2   116.27  3.000
 G43  H10  C17  C24  107.87  3.000
 G43  H10  C17  C25  108.27  3.000
 G43  C24  C17  C25  110.94  3.000
 G43  H10  C17  C16  107.99  3.000
 G43  C24  C17  C16  108.56  3.000
 G43  C25  C17  C16  113.04  3.000
 G43  H13  C25  H12  107.39  3.000
 G43  H13  C25  H11  107.25  3.000
 G43  H12  C25  H11  108.16  3.000
 G43  H13  C25  C17  110.41  3.000
 G43  H12  C25  C17  111.30  3.000
 G43  H11  C25  C17  112.14  3.000
 G43  H16  C24  H15  107.67  3.000
 G43  H16  C24  H14  107.73  3.000
 G43  H15  C24  H14  107.67  3.000
 G43  H16  C24  C17  110.95  3.000
 G43  H15  C24  C17  110.94  3.000
 G43  H14  C24  C17  111.71  3.000
 G43  H18  C15  H17  104.83  3.000
 G43  H18  C15  C7   109.78  3.000
 G43  H17  C15  C7   110.70  3.000
 G43  H18  C15  N2   110.61  3.000
 G43  H17  C15  N2   108.59  3.000
 G43  C7   C15  N2   112.09  3.000
 G43  H19  C7   C6   106.16  3.000
 G43  H19  C7   O6   105.11  3.000
 G43  C6   C7   O6   112.59  3.000
 G43  H19  C7   C15  108.23  3.000
 G43  C6   C7   C15  111.92  3.000
 G43  O6   C7   C15  112.31  3.000
 G43  H20  O6   C7   109.35  3.000
 G43  H21  C6   N1   107.35  3.000
 G43  H21  C6   C8   108.62  3.000
 G43  N1   C6   C8   110.91  3.000
 G43  H21  C6   C7   107.13  3.000
 G43  N1   C6   C7   108.89  3.000
 G43  C8   C6   C7   113.69  3.000
 G43  H23  C8   H22  106.93  3.000
 G43  H23  C8   C9   109.66  3.000
 G43  H22  C8   C9   109.83  3.000
 G43  H23  C8   C6   109.35  3.000
 G43  H22  C8   C6   109.90  3.000
 G43  C9   C8   C6   111.09  3.000
 G43  C10  C9   C11  118.02  3.000
 G43  C11  C9   C8   121.10  3.000
 G43  C10  C9   C8   120.73  3.000
 G43  H24  N1   C4   118.00  3.000
 G43  H24  N1   C6   117.26  3.000
 G43  C4   N1   C6   123.08  3.000
 G43  O4   C4   O5   124.08  3.000
 G43  O5   C4   N1   125.95  3.000
 G43  O4   C4   N1   109.97  3.000
 G43  C5   O4   C4   117.97  3.000
 G43  H25  C5   C3   112.18  3.000
 G43  H25  C5   C50  112.11  3.000
 G43  C3   C5   C50  101.76  3.000
 G43  H25  C5   O4   110.13  3.000
 G43  C50  C5   O4   109.34  3.000
 G43  C3   C5   O4   111.05  3.000
 G43  H26  C50  C1   111.83  3.000
 G43  H26  C50  C27  111.13  3.000
 G43  C1   C50  C27  103.17  3.000
 G43  H26  C50  C5   108.28  3.000
 G43  C1   C50  C5   117.75  3.000
 G43  C27  C50  C5   104.28  3.000
 G43  H27  C27  O9   107.91  3.000
 G43  H27  C27  O50  109.75  3.000
 G43  O9   C27  O50  110.73  3.000
 G43  H27  C27  C50  113.99  3.000
 G43  O9   C27  C50  107.99  3.000
 G43  O50  C27  C50  106.47  3.000
 G43  C3   O50  C27  108.31  3.000
 G43  H29  C3   H28  107.99  3.000
 G43  H29  C3   O50  108.98  3.000
 G43  H28  C3   O50  111.67  3.000
 G43  H29  C3   C5   113.82  3.000
 G43  H28  C3   C5   109.33  3.000
 G43  O50  C3   C5   105.09  3.000
 G43  C2   O9   C27  109.23  3.000
 G43  H31  C2   H30  108.06  3.000
 G43  H31  C2   C1   111.64  3.000
 G43  H30  C2   C1   113.49  3.000
 G43  H31  C2   O9   111.03  3.000
 G43  H30  C2   O9   108.08  3.000
 G43  C1   C2   O9   104.49  3.000
 G43  H33  C1   H32  107.52  3.000
 G43  H33  C1   C2   110.16  3.000
 G43  H32  C1   C2   113.09  3.000
 G43  H33  C1   C50  109.42  3.000
 G43  H32  C1   C50  113.94  3.000
 G43  C2   C1   C50  102.65  3.000
 G43  H34  C11  C13  118.74  3.000
 G43  H34  C11  C9   119.64  3.000
 G43  C13  C11  C9   121.62  3.000
 G43  H35  C13  C14  120.59  3.000
 G43  H35  C13  C11  118.99  3.000
 G43  C14  C13  C11  120.42  3.000
 G43  C12  C14  O60  117.13  3.000
 G43  O60  C14  C13  125.02  3.000
 G43  C12  C14  C13  117.85  3.000
 G43  C60  O60  C14  118.29  3.000
 G43  H38  C60  H37  108.83  3.000
 G43  H38  C60  H36  108.88  3.000
 G43  H37  C60  H36  108.89  3.000
 G43  H38  C60  O60  111.86  3.000
 G43  H37  C60  O60  106.36  3.000
 G43  H36  C60  O60  111.92  3.000
 G43  CL1  C12  C10  119.80  3.000
 G43  CL1  C12  C14  118.70  3.000
 G43  C10  C12  C14  121.49  3.000
 G43  H39  C10  C12  119.20  3.000
 G43  H39  C10  C9   120.22  3.000
 G43  C12  C10  C9   120.58  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
 G43  CONST_01  C21  C20  C19  C18     0.00   0.0  0
 G43  CONST_02  C21  C22  C23  C18     0.00   0.0  0
 G43  CONST_03  C20  C21  C22  C23     0.00   0.0  0
 G43  CONST_04  C20  C19  C18  C23     0.00   0.0  0
 G43  CONST_05  C19  C20  C21  C22     0.00   0.0  0
 G43  CONST_06  C19  C18  C23  C22     0.00   0.0  0
 G43  CONST_07  C14  C12  C10  C9      0.00   0.0  0
 G43  CONST_08  C14  C13  C11  C9      0.00   0.0  0
 G43  CONST_09  C12  C10  C9   C11     0.00   0.0  0
 G43  CONST_10  C12  C14  C13  C11     0.00   0.0  0
 G43  CONST_11  C10  C9   C11  C13     0.00   0.0  0
 G43  CONST_12  C10  C12  C14  C13     0.00   0.0  0
 G43  CONST_13  C20  C19  C18  S     180.00   0.0  0
 G43  CONST_14  C22  C23  C18  S     180.00   0.0  0
 G43  CONST_15  O1   C21  C22  C23   180.00   0.0  0
 G43  CONST_16  O1   C21  C20  C19   180.00   0.0  0
 G43  CONST_17  C12  C10  C9   C8    180.00   0.0  0
 G43  CONST_18  C13  C11  C9   C8    180.00   0.0  0
 G43  CONST_19  CL1  C12  C10  C9    180.00   0.0  0
 G43  CONST_20  O60  C14  C13  C11   180.00   0.0  0
 G43  CONST_21  CL1  C12  C14  C13   180.00   0.0  0
 G43  CONST_22  C10  C12  C14  O60   180.00   0.0  0
 G43  CONST_23  H3   C20  C19  C18   180.00   0.0  0
 G43  CONST_24  H2   C22  C23  C18   180.00   0.0  0
 G43  CONST_25  H4   C19  C18  C23   180.00   0.0  0
 G43  CONST_26  H1   C23  C22  C21   180.00   0.0  0
 G43  CONST_27  H35  C13  C11  C9    180.00   0.0  0
 G43  CONST_28  H39  C10  C9   C11   180.00   0.0  0
 G43  CONST_29  H34  C11  C13  C14   180.00   0.0  0
 G43  Var_01    O9   C2   C1   C50   -34.61  30.0  1
 G43  Var_02    C1   C2   O9   C27    33.86  30.0  1
 G43  Var_03    H28  C3   O50  C27   -80.45  30.0  1
 G43  Var_04    C19  C18  S    O8     35.63  30.0  3
 G43  Var_05    C10  C9   C8   C6     87.01  30.0  2
 G43  Var_06    C12  C14  O60  C60   179.18  30.0  2
 G43  Var_07    C15  N2   S    C18   -56.28  30.0  3
 G43  Var_08    H5   C26  O1   C21  -179.09  30.0  3
 G43  Var_09    H36  C60  O60  C14    61.52  30.0  3
 G43  Var_10    C7   C15  N2   S     103.41  30.0  2
 G43  Var_11    C17  C16  N2   S      64.22  30.0  1
 G43  Var_12    C25  C17  C16  N2     53.71  30.0  3
 G43  Var_13    O4   C4   N1   C6   -169.49  30.0  2
 G43  Var_14    H11  C25  C17  C16   -61.77  30.0  3
 G43  Var_15    H14  C24  C17  C16    54.82  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 G43  chir_01  C7   O6  C15  C6   positiv
 G43  chir_02  C6   N1  C8   C7   negativ
 G43  chir_03  C5   O4  C3   C50  negativ
 G43  chir_04  C50  C5  C27  C1   negativ
 G43  chir_05  C27  O9  O50  C50  positiv

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
 G43  plan-1  S    0.020
 G43  plan-1  C18  0.020
 G43  plan-1  C23  0.020
 G43  plan-1  C22  0.020
 G43  plan-1  C21  0.020
 G43  plan-1  C20  0.020
 G43  plan-1  C19  0.020
 G43  plan-1  O1   0.020
 G43  plan-1  H1   0.020
 G43  plan-1  H2   0.020
 G43  plan-1  H3   0.020
 G43  plan-1  H4   0.020
 G43  plan-2  C8   0.020
 G43  plan-2  C9   0.020
 G43  plan-2  C11  0.020
 G43  plan-2  C13  0.020
 G43  plan-2  C14  0.020
 G43  plan-2  O60  0.020
 G43  plan-2  C12  0.020
 G43  plan-2  C10  0.020
 G43  plan-2  CL1  0.020
 G43  plan-2  H34  0.020
 G43  plan-2  H35  0.020
 G43  plan-2  H39  0.020
 G43  plan-3  N1   0.020
 G43  plan-3  C4   0.020
 G43  plan-3  O5   0.020
 G43  plan-3  O4   0.020

