# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 07:29:14 2021
#   Inital geometry file: a 197 line input string
#   Ligand name: 2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c(OCc4ccccc4)c2
#
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
 GX8  GX8  '2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid'  ligand  76  46  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GX8
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
 GX8  C10  C  CR16  0  -0.294  -17.2805   5.8639  13.6271
 GX8  C11  C  CR6   0   0.286  -16.2666   6.6548  14.1409
 GX8  C14  C  CR6   0  -0.226  -15.6828   9.5181  13.1653
 GX8  C15  C  CR16  0  -0.223  -14.5346  10.1181  13.6638
 GX8  C16  C  CR16  0  -0.365  -13.4278  10.2844  12.8481
 GX8  C17  C  CR6   0   0.406  -13.4762   9.8596  11.5191
 GX8  C19  C  CH3   0  -0.450  -11.2186  10.4731  11.1202
 GX8  C20  C  CR16  0  -0.339  -14.6493   9.2833  11.0189
 GX8  C21  C  CR16  0  -0.202  -15.7418   9.1014  11.8378
 GX8  C24  C  CH2   0  -0.447  -15.8694   7.8521  16.2653
 GX8  C25  C  C     0   0.553  -16.8001   8.2248  17.3994
 GX8  C28  C  CR16  0  -0.376  -14.9345   6.4227  13.8065
 GX8  C29  C  CR6   0   0.434  -14.6102   5.3802  12.9494
 GX8  C31  C  CH2   0  -0.244  -12.3060   5.9480  12.8883
 GX8  C32  C  CR6   0   0.102  -11.0397   5.4058  12.2962
 GX8  C33  C  CR16  0  -0.291  -10.1301   6.2735  11.7050
 GX8  C34  C  CR16  0  -0.235   -8.9256   5.8022  11.2020
 GX8  C35  C  CR16  0  -0.267   -8.6280   4.4491  11.2697
 GX8  C36  C  CR16  0  -0.238   -9.5369   3.5740  11.8518
 GX8  C04  C  CH2   0  -0.451  -14.5680   2.3580  12.0619
 GX8  C05  C  C     0   0.565  -15.4359   1.1183  12.1170
 GX8  C08  C  CR6   0   0.197  -15.6340   4.5705  12.4317
 GX8  C09  C  CR16  0  -0.253  -16.9507   4.8182  12.7766
 GX8  C37  C  CR16  0  -0.282  -10.7323   4.0497  12.3689
 GX8  C38  C  CR6   0  -0.196  -13.9249   4.5161   9.4344
 GX8  C39  C  CR16  0  -0.224  -12.8593   3.7828   8.9381
 GX8  C40  C  CR16  0  -0.357  -11.6885   4.4248   8.5655
 GX8  C41  C  CR6   0   0.427  -11.5826   5.8075   8.6996
 GX8  C43  C  CH3   0  -0.447   -9.4162   5.8519   7.7401
 GX8  C44  C  CR16  0  -0.337  -12.6592   6.5378   9.2190
 GX8  C45  C  CR16  0  -0.213  -13.8242   5.8992   9.5754
 GX8  N03  N  N     0  -0.648  -15.3070   3.4964  11.5731
 GX8  N12  N  N     0  -0.650  -16.5885   7.7331  15.0128
 GX8  O01  O  OS    0  -0.648  -15.3942   2.3632   9.3685
 GX8  O06  O  OH1   0  -0.592  -14.6912   0.0335  12.2771
 GX8  O07  O  O     0  -0.427  -16.6357   1.1186  12.0661
 GX8  O18  O  O2    0  -0.460  -12.4589   9.9634  10.6596
 GX8  O22  O  OS    0  -0.641  -17.0459  10.1672  15.3109
 GX8  O23  O  OS    0  -0.632  -18.1990   8.9019  13.4613
 GX8  O26  O  OH1   0  -0.590  -16.1116   8.6982  18.4272
 GX8  O27  O  O     0  -0.426  -17.9897   8.0633  17.3925
 GX8  O30  O  O2    0  -0.459  -13.3684   5.0715  12.5613
 GX8  O42  O  O2    0  -0.459  -10.5091   6.5186   8.3449
 GX8  O46  O  OS    0  -0.639  -16.5164   4.6029   9.6879
 GX8  S02  S  S     0   1.361  -15.4028   3.7048   9.9311
 GX8  S13  S  S     0   1.370  -17.0158   9.1662  14.2563
 GX8  H1   H  HCR6  0   0.270  -18.3085   6.0457  13.9054
 GX8  H2   H  HCR6  0   0.291  -14.4848  10.4677  14.6864
 GX8  H3   H  HCR6  0   0.300  -12.5460  10.7512  13.2630
 GX8  H4   H  HCH3  0   0.270  -10.5351  10.4217  10.2776
 GX8  H5   H  HCH3  0   0.246  -11.3035  11.5113  11.4477
 GX8  H6   H  HCH3  0   0.233  -10.8166   9.8740  11.9407
 GX8  H7   H  HCR6  0   0.283  -14.6965   8.9868   9.9790
 GX8  H8   H  HCR6  0   0.288  -16.6334   8.6370  11.4397
 GX8  H9   H  HCH2  0   0.330  -15.4632   6.8662  16.5049
 GX8  H10  H  HCH2  0   0.286  -15.0126   8.5309  16.2304
 GX8  H11  H  HCR6  0   0.294  -14.1660   7.0664  14.2142
 GX8  H12  H  HCH2  0   0.229  -12.5075   6.9512  12.4952
 GX8  H13  H  HCH2  0   0.256  -12.2078   6.0334  13.9769
 GX8  H14  H  HCR6  0   0.239  -10.3651   7.3286  11.6277
 GX8  H15  H  HCR6  0   0.254   -8.2269   6.4916  10.7459
 GX8  H16  H  HCR6  0   0.256   -7.6938   4.0774  10.8690
 GX8  H17  H  HCR6  0   0.253   -9.3118   2.5167  11.9074
 GX8  H18  H  HCH2  0   0.292  -13.6588   2.1658  11.4867
 GX8  H19  H  HCH2  0   0.322  -14.2290   2.5668  13.0788
 GX8  H20  H  HCR6  0   0.271  -17.7218   4.1701  12.3838
 GX8  H21  H  HCR6  0   0.246  -11.4250   3.3571  12.8300
 GX8  H22  H  HCR6  0   0.281  -12.9294   2.7107   8.8152
 GX8  H23  H  HCR6  0   0.286  -10.8768   3.8328   8.1678
 GX8  H24  H  HCH3  0   0.262   -8.6766   6.6164   7.5169
 GX8  H25  H  HCH3  0   0.235   -8.9692   5.1146   8.4105
 GX8  H26  H  HCH3  0   0.236   -9.7095   5.3588   6.8100
 GX8  H27  H  HCR6  0   0.270  -12.5684   7.6114   9.3232
 GX8  H28  H  HCR6  0   0.271  -14.6559   6.4772   9.9559
 GX8  H29  H  HOH1  0   0.486  -15.2533  -0.7516  12.3594
 GX8  H30  H  HOH1  0   0.487  -16.7035   8.8723  19.1747

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
 GX8  C43  O42  single    1.416  0.020  1.416
 GX8  O01  S02  double    1.455  0.020  1.455
 GX8  C40  C39  aromatic  1.386  0.020  1.386
 GX8  C40  C41  aromatic  1.393  0.020  1.393
 GX8  O42  C41  single    1.336  0.020  1.336
 GX8  C39  C38  aromatic  1.385  0.020  1.385
 GX8  C41  C44  aromatic  1.401  0.020  1.401
 GX8  C38  C45  aromatic  1.394  0.020  1.394
 GX8  C38  S02  single    1.758  0.020  1.758
 GX8  C44  C45  aromatic  1.376  0.020  1.376
 GX8  O46  S02  double    1.451  0.020  1.451
 GX8  S02  N03  single    1.658  0.020  1.658
 GX8  O18  C19  single    1.418  0.020  1.418
 GX8  O18  C17  single    1.336  0.020  1.336
 GX8  C20  C17  aromatic  1.399  0.020  1.399
 GX8  C20  C21  aromatic  1.377  0.020  1.377
 GX8  C17  C16  aromatic  1.396  0.020  1.396
 GX8  N03  C04  single    1.443  0.020  1.443
 GX8  N03  C08  single    1.414  0.020  1.414
 GX8  C35  C34  aromatic  1.387  0.020  1.387
 GX8  C35  C36  aromatic  1.389  0.020  1.389
 GX8  C04  C05  single    1.514  0.020  1.514
 GX8  C34  C33  aromatic  1.388  0.020  1.388
 GX8  C36  C37  aromatic  1.387  0.020  1.387
 GX8  C21  C14  aromatic  1.393  0.020  1.393
 GX8  C16  C15  aromatic  1.385  0.020  1.385
 GX8  C33  C32  aromatic  1.389  0.020  1.389
 GX8  O07  C05  double    1.201  0.020  1.201
 GX8  C08  C09  aromatic  1.383  0.020  1.383
 GX8  C08  C29  aromatic  1.404  0.020  1.404
 GX8  C37  C32  aromatic  1.392  0.020  1.392
 GX8  C05  O06  single    1.326  0.020  1.326
 GX8  O30  C29  single    1.337  0.020  1.337
 GX8  O30  C31  single    1.416  0.020  1.416
 GX8  C32  C31  single    1.499  0.020  1.499
 GX8  C09  C10  aromatic  1.388  0.020  1.388
 GX8  C29  C28  aromatic  1.388  0.020  1.388
 GX8  C14  C15  aromatic  1.388  0.020  1.388
 GX8  C14  S13  single    1.758  0.020  1.758
 GX8  C10  C11  aromatic  1.385  0.020  1.385
 GX8  C28  C11  aromatic  1.393  0.020  1.393
 GX8  C11  N12  single    1.424  0.020  1.424
 GX8  O23  S13  double    1.450  0.020  1.450
 GX8  S13  N12  single    1.676  0.020  1.676
 GX8  S13  O22  double    1.454  0.020  1.454
 GX8  N12  C24  single    1.449  0.020  1.449
 GX8  C24  C25  single    1.514  0.020  1.514
 GX8  C25  O27  double    1.201  0.020  1.201
 GX8  C25  O26  single    1.325  0.020  1.325
 GX8  C10  H1   single    0.930  0.020  1.080
 GX8  C15  H2   single    0.930  0.020  1.080
 GX8  C16  H3   single    0.930  0.020  1.080
 GX8  C19  H4   single    0.970  0.020  1.090
 GX8  C19  H5   single    0.970  0.020  1.090
 GX8  C19  H6   single    0.970  0.020  1.090
 GX8  C20  H7   single    0.930  0.020  1.080
 GX8  C21  H8   single    0.930  0.020  1.080
 GX8  C24  H9   single    0.970  0.020  1.090
 GX8  C24  H10  single    0.970  0.020  1.090
 GX8  C28  H11  single    0.930  0.020  1.080
 GX8  C31  H12  single    0.970  0.020  1.090
 GX8  C31  H13  single    0.970  0.020  1.090
 GX8  C33  H14  single    0.930  0.020  1.080
 GX8  C34  H15  single    0.930  0.020  1.080
 GX8  C35  H16  single    0.930  0.020  1.080
 GX8  C36  H17  single    0.930  0.020  1.080
 GX8  C04  H18  single    0.970  0.020  1.090
 GX8  C04  H19  single    0.970  0.020  1.090
 GX8  C09  H20  single    0.930  0.020  1.080
 GX8  C37  H21  single    0.930  0.020  1.080
 GX8  C39  H22  single    0.930  0.020  1.080
 GX8  C40  H23  single    0.930  0.020  1.080
 GX8  C43  H24  single    0.970  0.020  1.090
 GX8  C43  H25  single    0.970  0.020  1.090
 GX8  C43  H26  single    0.970  0.020  1.090
 GX8  C44  H27  single    0.930  0.020  1.080
 GX8  C45  H28  single    0.930  0.020  1.080
 GX8  O06  H29  single    0.850  0.020  0.980
 GX8  O26  H30  single    0.850  0.020  0.980

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
 GX8  H1   C10  C09  120.72  3.000
 GX8  H1   C10  C11  120.33  3.000
 GX8  C09  C10  C11  118.93  3.000
 GX8  N12  C11  C28  119.31  3.000
 GX8  N12  C11  C10  119.62  3.000
 GX8  C28  C11  C10  121.06  3.000
 GX8  S13  C14  C21  119.97  3.000
 GX8  S13  C14  C15  119.39  3.000
 GX8  C21  C14  C15  120.45  3.000
 GX8  H2   C15  C16  118.76  3.000
 GX8  H2   C15  C14  121.15  3.000
 GX8  C16  C15  C14  120.09  3.000
 GX8  H3   C16  C17  121.68  3.000
 GX8  H3   C16  C15  118.55  3.000
 GX8  C17  C16  C15  119.76  3.000
 GX8  O18  C17  C20  116.13  3.000
 GX8  C20  C17  C16  119.65  3.000
 GX8  O18  C17  C16  124.23  3.000
 GX8  H6   C19  H5   108.95  3.000
 GX8  H6   C19  H4   108.97  3.000
 GX8  H5   C19  H4   109.06  3.000
 GX8  H6   C19  O18  111.63  3.000
 GX8  H5   C19  O18  111.79  3.000
 GX8  H4   C19  O18  106.35  3.000
 GX8  H7   C20  C21  120.03  3.000
 GX8  H7   C20  C17  119.52  3.000
 GX8  C21  C20  C17  120.45  3.000
 GX8  H8   C21  C20  119.46  3.000
 GX8  H8   C21  C14  120.96  3.000
 GX8  C20  C21  C14  119.58  3.000
 GX8  H10  C24  H9   106.01  3.000
 GX8  H10  C24  N12  114.34  3.000
 GX8  H9   C24  N12  107.45  3.000
 GX8  H10  C24  C25  110.66  3.000
 GX8  H9   C24  C25  106.64  3.000
 GX8  N12  C24  C25  111.26  3.000
 GX8  O27  C25  O26  124.58  3.000
 GX8  O26  C25  C24  110.48  3.000
 GX8  O27  C25  C24  124.88  3.000
 GX8  H11  C28  C29  120.90  3.000
 GX8  H11  C28  C11  119.31  3.000
 GX8  C29  C28  C11  119.79  3.000
 GX8  O30  C29  C08  115.92  3.000
 GX8  O30  C29  C28  124.72  3.000
 GX8  C08  C29  C28  119.37  3.000
 GX8  H13  C31  H12  107.53  3.000
 GX8  H13  C31  O30  110.17  3.000
 GX8  H12  C31  O30  110.23  3.000
 GX8  H13  C31  C32  110.15  3.000
 GX8  H12  C31  C32  110.16  3.000
 GX8  O30  C31  C32  108.59  3.000
 GX8  C37  C32  C33  119.08  3.000
 GX8  C37  C32  C31  121.20  3.000
 GX8  C33  C32  C31  119.68  3.000
 GX8  H14  C33  C34  119.54  3.000
 GX8  H14  C33  C32  119.77  3.000
 GX8  C34  C33  C32  120.70  3.000
 GX8  H15  C34  C35  120.22  3.000
 GX8  H15  C34  C33  119.79  3.000
 GX8  C35  C34  C33  119.99  3.000
 GX8  H16  C35  C36  120.23  3.000
 GX8  H16  C35  C34  120.14  3.000
 GX8  C36  C35  C34  119.63  3.000
 GX8  H17  C36  C37  119.69  3.000
 GX8  H17  C36  C35  120.04  3.000
 GX8  C37  C36  C35  120.27  3.000
 GX8  H19  C04  H18  105.40  3.000
 GX8  H19  C04  N03  108.89  3.000
 GX8  H18  C04  N03  112.74  3.000
 GX8  H19  C04  C05  107.49  3.000
 GX8  H18  C04  C05  110.61  3.000
 GX8  N03  C04  C05  111.39  3.000
 GX8  O07  C05  O06  124.52  3.000
 GX8  O06  C05  C04  110.63  3.000
 GX8  O07  C05  C04  124.81  3.000
 GX8  N03  C08  C09  120.50  3.000
 GX8  C09  C08  C29  119.92  3.000
 GX8  N03  C08  C29  119.57  3.000
 GX8  H20  C09  C08  118.75  3.000
 GX8  H20  C09  C10  120.32  3.000
 GX8  C08  C09  C10  120.92  3.000
 GX8  H21  C37  C36  119.40  3.000
 GX8  H21  C37  C32  120.27  3.000
 GX8  C36  C37  C32  120.33  3.000
 GX8  S02  C38  C45  119.35  3.000
 GX8  S02  C38  C39  120.24  3.000
 GX8  C45  C38  C39  120.39  3.000
 GX8  H22  C39  C40  118.91  3.000
 GX8  H22  C39  C38  121.03  3.000
 GX8  C40  C39  C38  120.05  3.000
 GX8  H23  C40  C41  121.47  3.000
 GX8  H23  C40  C39  118.66  3.000
 GX8  C41  C40  C39  119.87  3.000
 GX8  O42  C41  C44  116.02  3.000
 GX8  C44  C41  C40  119.65  3.000
 GX8  O42  C41  C40  124.33  3.000
 GX8  H26  C43  H25  109.12  3.000
 GX8  H26  C43  H24  108.97  3.000
 GX8  H25  C43  H24  108.81  3.000
 GX8  H26  C43  O42  111.64  3.000
 GX8  H25  C43  O42  111.82  3.000
 GX8  H24  C43  O42  106.37  3.000
 GX8  H27  C44  C45  120.44  3.000
 GX8  H27  C44  C41  119.23  3.000
 GX8  C45  C44  C41  120.33  3.000
 GX8  H28  C45  C44  119.61  3.000
 GX8  H28  C45  C38  120.67  3.000
 GX8  C44  C45  C38  119.71  3.000
 GX8  S02  N03  C08  119.52  3.000
 GX8  C08  N03  C04  120.82  3.000
 GX8  S02  N03  C04  117.67  3.000
 GX8  S13  N12  C24  116.52  3.000
 GX8  C24  N12  C11  118.64  3.000
 GX8  S13  N12  C11  115.40  3.000
 GX8  H29  O06  C05  110.32  3.000
 GX8  C19  O18  C17  119.02  3.000
 GX8  H30  O26  C25  110.20  3.000
 GX8  C31  O30  C29  119.15  3.000
 GX8  C43  O42  C41  118.89  3.000
 GX8  O46  S02  O01  120.69  3.000
 GX8  O46  S02  N03  106.74  3.000
 GX8  O01  S02  N03  105.47  3.000
 GX8  N03  S02  C38  106.82  3.000
 GX8  O46  S02  C38  108.19  3.000
 GX8  O01  S02  C38  108.15  3.000
 GX8  O23  S13  O22  120.41  3.000
 GX8  O22  S13  N12  105.46  3.000
 GX8  O23  S13  N12  107.44  3.000
 GX8  O22  S13  C14  109.14  3.000
 GX8  N12  S13  C14  104.95  3.000
 GX8  O23  S13  C14  108.36  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
 GX8  CONST_01  C29  C08  C09  C10     0.00   0.0  0
 GX8  CONST_02  C29  C28  C11  C10     0.00   0.0  0
 GX8  CONST_03  C08  C09  C10  C11     0.00   0.0  0
 GX8  CONST_04  C08  C29  C28  C11     0.00   0.0  0
 GX8  CONST_05  C17  C20  C21  C14     0.00   0.0  0
 GX8  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 GX8  CONST_07  C20  C17  C16  C15     0.00   0.0  0
 GX8  CONST_08  C20  C21  C14  C15     0.00   0.0  0
 GX8  CONST_09  C21  C20  C17  C16     0.00   0.0  0
 GX8  CONST_10  C21  C14  C15  C16     0.00   0.0  0
 GX8  CONST_11  C09  C08  C29  C28     0.00   0.0  0
 GX8  CONST_12  C09  C10  C11  C28     0.00   0.0  0
 GX8  CONST_13  C35  C34  C33  C32     0.00   0.0  0
 GX8  CONST_14  C35  C36  C37  C32     0.00   0.0  0
 GX8  CONST_15  C36  C35  C34  C33     0.00   0.0  0
 GX8  CONST_16  C36  C37  C32  C33     0.00   0.0  0
 GX8  CONST_17  C37  C36  C35  C34     0.00   0.0  0
 GX8  CONST_18  C37  C32  C33  C34     0.00   0.0  0
 GX8  CONST_19  C41  C40  C39  C38     0.00   0.0  0
 GX8  CONST_20  C41  C44  C45  C38     0.00   0.0  0
 GX8  CONST_21  C44  C41  C40  C39     0.00   0.0  0
 GX8  CONST_22  C44  C45  C38  C39     0.00   0.0  0
 GX8  CONST_23  C45  C38  C39  C40     0.00   0.0  0
 GX8  CONST_24  C45  C44  C41  C40     0.00   0.0  0
 GX8  CONST_25  N03  C08  C09  C10   180.00   0.0  0
 GX8  CONST_26  O30  C29  C28  C11   180.00   0.0  0
 GX8  CONST_27  O18  C17  C16  C15   180.00   0.0  0
 GX8  CONST_28  S13  C14  C15  C16   180.00   0.0  0
 GX8  CONST_29  S13  C14  C21  C20   180.00   0.0  0
 GX8  CONST_30  O18  C17  C20  C21   180.00   0.0  0
 GX8  CONST_31  N03  C08  C29  C28   180.00   0.0  0
 GX8  CONST_32  N12  C11  C28  C29   180.00   0.0  0
 GX8  CONST_33  C34  C33  C32  C31   180.00   0.0  0
 GX8  CONST_34  C36  C37  C32  C31   180.00   0.0  0
 GX8  CONST_35  O30  C29  C08  C09   180.00   0.0  0
 GX8  CONST_36  N12  C11  C10  C09   180.00   0.0  0
 GX8  CONST_37  O42  C41  C40  C39   180.00   0.0  0
 GX8  CONST_38  S02  C38  C39  C40   180.00   0.0  0
 GX8  CONST_39  S02  C38  C45  C44   180.00   0.0  0
 GX8  CONST_40  O42  C41  C44  C45   180.00   0.0  0
 GX8  CONST_41  H11  C28  C11  C10   180.00   0.0  0
 GX8  CONST_42  H20  C09  C10  C11   180.00   0.0  0
 GX8  CONST_43  H7   C20  C21  C14   180.00   0.0  0
 GX8  CONST_44  H3   C16  C15  C14   180.00   0.0  0
 GX8  CONST_45  H8   C21  C14  C15   180.00   0.0  0
 GX8  CONST_46  H2   C15  C16  C17   180.00   0.0  0
 GX8  CONST_47  H1   C10  C11  C28   180.00   0.0  0
 GX8  CONST_48  H15  C34  C33  C32   180.00   0.0  0
 GX8  CONST_49  H17  C36  C37  C32   180.00   0.0  0
 GX8  CONST_50  H16  C35  C34  C33   180.00   0.0  0
 GX8  CONST_51  H21  C37  C32  C33   180.00   0.0  0
 GX8  CONST_52  H14  C33  C34  C35   180.00   0.0  0
 GX8  CONST_53  H23  C40  C39  C38   180.00   0.0  0
 GX8  CONST_54  H27  C44  C45  C38   180.00   0.0  0
 GX8  CONST_55  H28  C45  C38  C39   180.00   0.0  0
 GX8  CONST_56  H22  C39  C40  C41   180.00   0.0  0
 GX8  CONST_65  H30  O26  C25  C24   180.00   0.0  0
 GX8  CONST_66  H29  O06  C05  C04   180.00   0.0  0
 GX8  Var_01    C14  S13  N12  C11   -54.20  30.0  1
 GX8  Var_02    O23  S13  C14  C15   164.34  30.0  2
 GX8  Var_03    C20  C17  O18  C19  -176.71  30.0  2
 GX8  Var_04    C32  C31  O30  C29  -177.76  30.0  3
 GX8  Var_05    C08  C29  O30  C31   171.31  30.0  2
 GX8  Var_06    O30  C31  C32  C33   139.05  30.0  2
 GX8  Var_07    C38  S02  N03  C08    81.21  30.0  1
 GX8  Var_08    O01  S02  C38  C39   -16.29  30.0  2
 GX8  Var_09    C44  C41  O42  C43  -176.33  30.0  2
 GX8  Var_10    C25  C24  N12  C11  -138.29  30.0  3
 GX8  Var_11    C08  N03  C04  C05   110.54  30.0  2
 GX8  Var_12    H4   C19  O18  C17   177.26  30.0  3
 GX8  Var_13    H24  C43  O42  C41   178.66  30.0  3
 GX8  Var_14    O07  C05  C04  N03   -16.07  30.0  3
 GX8  Var_15    O27  C25  C24  N12    20.71  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
 GX8  plan-1  C14  0.020
 GX8  plan-1  C15  0.020
 GX8  plan-1  C16  0.020
 GX8  plan-1  C17  0.020
 GX8  plan-1  C20  0.020
 GX8  plan-1  C21  0.020
 GX8  plan-1  O18  0.020
 GX8  plan-1  S13  0.020
 GX8  plan-1  H2   0.020
 GX8  plan-1  H3   0.020
 GX8  plan-1  H7   0.020
 GX8  plan-1  H8   0.020
 GX8  plan-2  C31  0.020
 GX8  plan-2  C32  0.020
 GX8  plan-2  C33  0.020
 GX8  plan-2  C34  0.020
 GX8  plan-2  C35  0.020
 GX8  plan-2  C36  0.020
 GX8  plan-2  C37  0.020
 GX8  plan-2  H14  0.020
 GX8  plan-2  H15  0.020
 GX8  plan-2  H16  0.020
 GX8  plan-2  H17  0.020
 GX8  plan-2  H21  0.020
 GX8  plan-3  C10  0.020
 GX8  plan-3  C11  0.020
 GX8  plan-3  C28  0.020
 GX8  plan-3  C29  0.020
 GX8  plan-3  C08  0.020
 GX8  plan-3  C09  0.020
 GX8  plan-3  N03  0.020
 GX8  plan-3  N12  0.020
 GX8  plan-3  O30  0.020
 GX8  plan-3  H1   0.020
 GX8  plan-3  H11  0.020
 GX8  plan-3  H20  0.020
 GX8  plan-4  C38  0.020
 GX8  plan-4  C39  0.020
 GX8  plan-4  C40  0.020
 GX8  plan-4  C41  0.020
 GX8  plan-4  C44  0.020
 GX8  plan-4  C45  0.020
 GX8  plan-4  O42  0.020
 GX8  plan-4  S02  0.020
 GX8  plan-4  H22  0.020
 GX8  plan-4  H23  0.020
 GX8  plan-4  H27  0.020
 GX8  plan-4  H28  0.020
 GX8  plan-5  C04  0.020
 GX8  plan-5  C08  0.020
 GX8  plan-5  N03  0.020
 GX8  plan-5  S02  0.020
 GX8  plan-6  C11  0.020
 GX8  plan-6  C24  0.020
 GX8  plan-6  N12  0.020
 GX8  plan-6  S13  0.020
 GX8  plan-7  C24  0.020
 GX8  plan-7  C25  0.020
 GX8  plan-7  O26  0.020
 GX8  plan-7  O27  0.020
 GX8  plan-7  H30  0.020
 GX8  plan-8  C04  0.020
 GX8  plan-8  C05  0.020
 GX8  plan-8  O06  0.020
 GX8  plan-8  O07  0.020
 GX8  plan-8  H29  0.020

