# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 04:43:35 2020
#   Inital geometry file: a 202 line input string
#   Ligand name: methyl 2-{4-[{(2R,3S)-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1coc(n1)c2ccc(cc2)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45
#
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
 G53  G53  'methyl 2-{4-[{(2R,3S)-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate'  ligand  85  46  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_G53
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
 G53  C2   C  CR6   0  -0.025    5.8452  -0.2577   0.7492
 G53  C3   C  CR16  0  -0.266    5.5428   1.0753   1.0197
 G53  C4   C  CR16  0  -0.228    4.2282   1.4727   1.1906
 G53  C5   C  CR6   0  -0.174    3.2162   0.5305   1.0811
 G53  C6   C  CR16  0  -0.213    3.5027  -0.8033   0.8221
 G53  C7   C  CR16  0  -0.267    4.8169  -1.1970   0.6564
 G53  S8   S  S     0   1.372    1.5172   1.0189   1.2310
 G53  O9   O  OS    0  -0.651    0.7967  -0.0594   1.8925
 G53  O10  O  OS    0  -0.644    1.5034   2.3499   1.8188
 G53  N11  N  N     0  -0.599    0.9900   1.0740  -0.3182
 G53  C12  C  CH2   0  -0.262    1.4657   2.1625  -1.1711
 G53  C13  C  CH1   0  -0.273    1.9371   1.7100  -2.5523
 G53  C14  C  CH3   0  -0.651    2.4963   2.9255  -3.2866
 G53  C15  C  CH3   0  -0.649    2.9720   0.5966  -2.4722
 G53  C16  C  CH2   0  -0.335   -0.1264   0.2409  -0.7371
 G53  C17  C  CH1   0   0.021   -1.4954   0.7537  -0.2973
 G53  O18  O  OH1   0  -0.654   -1.7762   2.0433  -0.7931
 G53  C19  C  CH1   0  -0.098   -2.6041  -0.2536  -0.6361
 G53  N20  N  NH1   0  -0.660   -3.8631   0.2589  -0.1453
 G53  C21  C  C     0   0.768   -4.8154  -0.5465   0.3672
 G53  O22  O  O     0  -0.498   -4.6550  -1.6878   0.7393
 G53  O23  O  O2    0  -0.491   -5.9861   0.1048   0.4461
 G53  C24  C  CH1   0   0.034   -7.1276  -0.6533   0.8030
 G53  C25  C  CH2   0  -0.204   -7.2549  -0.9645   2.2925
 G53  O26  O  O2    0  -0.497   -8.6388  -1.2114   2.4623
 G53  C27  C  CR15  0   0.338   -9.3804  -0.4317   1.5620
 G53  O28  O  O     0  -0.503   -9.9915   0.6443   2.2191
 G53  C29  C  CH2   0  -0.175   -9.6928   1.8569   1.5430
 G53  C30  C  CH2   0  -0.474   -8.3252   1.6350   0.9203
 G53  C31  C  CR15  0  -0.439   -8.3914   0.1544   0.5395
 G53  C32  C  CH2   0  -0.558   -2.6910  -0.5847  -2.1397
 G53  C33  C  CR16  0  -0.312   -5.0971  -0.9745  -2.7712
 G53  C34  C  CR16  0  -0.236   -6.1850  -1.8142  -2.9721
 G53  C35  C  CR16  0  -0.270   -6.0332  -3.1894  -2.8592
 G53  C36  C  CR16  0  -0.241   -4.7862  -3.7181  -2.5504
 G53  C37  C  CR16  0  -0.291   -3.7050  -2.8745  -2.3425
 G53  C38  C  CR6   0   0.142   -3.8466  -1.4933  -2.4455
 G53  C39  C  CR5   0   0.529    7.2376  -0.6399   0.5726
 G53  O40  O  O     0  -0.395    7.5291  -1.9264   0.3050
 G53  C41  C  CR15  0   0.029    8.8636  -1.9832   0.1911
 G53  C42  C  CR5   0   0.023    9.3369  -0.7300   0.3934
 G53  N43  N  N     0  -0.418    8.2806   0.1127   0.6357
 G53  C44  C  C     0   0.510   10.7479  -0.3265   0.3602
 G53  O45  O  O     0  -0.443   11.6437  -1.1042   0.1373
 G53  O46  O  O2    0  -0.445   10.9037   0.9600   0.5973
 G53  C47  C  CH3   0  -0.425   12.2388   1.4717   0.5885
 G53  H1   H  HCR6  0   0.276    6.3361   1.8057   1.0983
 G53  H2   H  HCR6  0   0.292    4.0071   2.5082   1.4080
 G53  H3   H  HCR6  0   0.292    2.7151  -1.5407   0.7477
 G53  H4   H  HCR6  0   0.277    5.0280  -2.2382   0.4559
 G53  H5   H  HCH2  0   0.260    0.6936   2.9291  -1.2697
 G53  H6   H  HCH2  0   0.248    2.3115   2.6480  -0.6782
 G53  H7   H  HCH1  0   0.232    1.0781   1.3485  -3.1275
 G53  H8   H  HCH3  0   0.220    3.3861   3.3075  -2.7809
 G53  H9   H  HCH3  0   0.236    2.7792   2.6663  -4.3070
 G53  H10  H  HCH3  0   0.231    1.7681   3.7366  -3.3414
 G53  H11  H  HCH3  0   0.235    2.5825  -0.2972  -1.9850
 G53  H12  H  HCH3  0   0.235    3.3026   0.3075  -3.4706
 G53  H13  H  HCH3  0   0.215    3.8532   0.9205  -1.9126
 G53  H14  H  HCH2  0   0.269   -0.0699   0.1770  -1.8255
 G53  H15  H  HCH2  0   0.279    0.0122  -0.7806  -0.3791
 G53  H16  H  HCH1  0   0.257   -1.4928   0.8576   0.7906
 G53  H17  H  HOH1  0   0.448   -1.7328   2.0403  -1.7554
 G53  H18  H  HCH1  0   0.273   -2.3854  -1.1746  -0.0928
 G53  H19  H  HNH1  0   0.393   -4.1524   1.1583  -0.5007
 G53  H20  H  HCH1  0   0.266   -7.1511  -1.5807   0.2239
 G53  H21  H  HCH2  0   0.250   -6.7048  -1.8524   2.5997
 G53  H22  H  HCH2  0   0.217   -6.9066  -0.1180   2.8985
 G53  H23  H  HCR5  0   0.225  -10.1486  -1.0785   1.1264
 G53  H24  H  HCH2  0   0.212  -10.4464   2.0645   0.7741
 G53  H25  H  HCH2  0   0.239   -9.7122   2.6740   2.2649
 G53  H26  H  HCH2  0   0.260   -8.1462   2.2841   0.0648
 G53  H27  H  HCH2  0   0.246   -7.5438   1.8323   1.6571
 G53  H28  H  HCR5  0   0.286   -8.7505   0.0292  -0.4828
 G53  H29  H  HCH2  0   0.247   -2.7882   0.3376  -2.7199
 G53  H30  H  HCH2  0   0.268   -1.7586  -1.0580  -2.4553
 G53  H32  H  HCR6  0   0.251   -7.1505  -1.3935  -3.2225
 G53  H33  H  HCR6  0   0.252   -6.8792  -3.8459  -3.0176
 G53  H34  H  HCR6  0   0.251   -4.6566  -4.7899  -2.4693
 G53  H35  H  HCR6  0   0.243   -2.7376  -3.2951  -2.0912
 G53  H36  H  HCR5  0   0.323    9.3153  -2.9366  -0.0255
 G53  H37  H  HCH3  0   0.244   12.8508   0.9958   1.3541
 G53  H38  H  HCH3  0   0.244   12.7075   1.3357  -0.3855
 G53  H39  H  HCH3  0   0.257   12.1506   2.5321   0.8034
 G53  H31  H  HCR6  0   0.248   -5.2245   0.0971  -2.8706

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
 G53  C35  C36  aromatic  1.389  0.020  1.389
 G53  C35  C34  aromatic  1.388  0.020  1.388
 G53  C36  C37  aromatic  1.387  0.020  1.387
 G53  C34  C33  aromatic  1.389  0.020  1.389
 G53  C37  C38  aromatic  1.392  0.020  1.392
 G53  C42  N43  aromatic  1.373  0.020  1.373
 G53  C42  C44  single    1.468  0.020  1.468
 G53  C42  C41  aromatic  1.355  0.020  1.355
 G53  C33  C38  aromatic  1.393  0.020  1.393
 G53  O46  C44  single    1.317  0.020  1.317
 G53  O46  C47  single    1.430  0.020  1.430
 G53  N43  C39  aromatic  1.288  0.020  1.288
 G53  C44  O45  double    1.207  0.020  1.207
 G53  C3   C4   aromatic  1.384  0.020  1.384
 G53  C3   C2   aromatic  1.393  0.020  1.393
 G53  C38  C32  single    1.502  0.020  1.502
 G53  C41  O40  aromatic  1.340  0.020  1.340
 G53  C39  O40  aromatic  1.346  0.020  1.346
 G53  C39  C2   single    1.455  0.020  1.455
 G53  O9   S8   double    1.456  0.020  1.456
 G53  C4   C5   aromatic  1.387  0.020  1.387
 G53  C2   C7   aromatic  1.396  0.020  1.396
 G53  C5   C6   aromatic  1.389  0.020  1.389
 G53  C5   S8   single    1.774  0.020  1.774
 G53  C7   C6   aromatic  1.382  0.020  1.382
 G53  C32  C19  single    1.542  0.020  1.542
 G53  S8   O10  double    1.455  0.020  1.455
 G53  S8   N11  single    1.637  0.020  1.637
 G53  C30  C29  single    1.519  0.020  1.519
 G53  C30  C31  single    1.530  0.020  1.530
 G53  C19  N20  single    1.445  0.020  1.445
 G53  C19  C17  single    1.536  0.020  1.536
 G53  C29  O28  single    1.420  0.020  1.420
 G53  N11  C16  single    1.455  0.020  1.455
 G53  N11  C12  single    1.462  0.020  1.462
 G53  C16  C17  single    1.527  0.020  1.527
 G53  N20  C21  single    1.348  0.020  1.348
 G53  O22  C21  double    1.211  0.020  1.211
 G53  C17  O18  single    1.410  0.020  1.410
 G53  C21  O23  single    1.342  0.020  1.342
 G53  C31  C27  single    1.539  0.020  1.539
 G53  C31  C24  single    1.523  0.020  1.523
 G53  O28  C27  single    1.401  0.020  1.401
 G53  C12  C13  single    1.528  0.020  1.528
 G53  O23  C24  single    1.416  0.020  1.416
 G53  C27  O26  single    1.403  0.020  1.403
 G53  C24  C25  single    1.527  0.020  1.527
 G53  C14  C13  single    1.526  0.020  1.526
 G53  C13  C15  single    1.522  0.020  1.522
 G53  O26  C25  single    1.416  0.020  1.416
 G53  C3   H1   single    0.930  0.020  1.080
 G53  C4   H2   single    0.930  0.020  1.080
 G53  C6   H3   single    0.930  0.020  1.080
 G53  C7   H4   single    0.930  0.020  1.080
 G53  C12  H5   single    0.970  0.020  1.090
 G53  C12  H6   single    0.970  0.020  1.090
 G53  C13  H7   single    0.970  0.020  1.090
 G53  C14  H8   single    0.970  0.020  1.090
 G53  C14  H9   single    0.970  0.020  1.090
 G53  C14  H10  single    0.970  0.020  1.090
 G53  C15  H11  single    0.970  0.020  1.090
 G53  C15  H12  single    0.970  0.020  1.090
 G53  C15  H13  single    0.970  0.020  1.090
 G53  C16  H14  single    0.970  0.020  1.090
 G53  C16  H15  single    0.970  0.020  1.090
 G53  C17  H16  single    0.970  0.020  1.090
 G53  O18  H17  single    0.850  0.020  0.980
 G53  C19  H18  single    0.970  0.020  1.090
 G53  N20  H19  single    0.890  0.020  1.040
 G53  C24  H20  single    0.970  0.020  1.090
 G53  C25  H21  single    0.970  0.020  1.090
 G53  C25  H22  single    0.970  0.020  1.090
 G53  C27  H23  single    0.970  0.020  1.090
 G53  C29  H24  single    0.970  0.020  1.090
 G53  C29  H25  single    0.970  0.020  1.090
 G53  C30  H26  single    0.970  0.020  1.090
 G53  C30  H27  single    0.970  0.020  1.090
 G53  C31  H28  single    0.970  0.020  1.090
 G53  C32  H29  single    0.970  0.020  1.090
 G53  C32  H30  single    0.970  0.020  1.090
 G53  C33  H31  single    0.930  0.020  1.080
 G53  C34  H32  single    0.930  0.020  1.080
 G53  C35  H33  single    0.930  0.020  1.080
 G53  C36  H34  single    0.930  0.020  1.080
 G53  C37  H35  single    0.930  0.020  1.080
 G53  C41  H36  single    0.930  0.020  1.080
 G53  C47  H37  single    0.970  0.020  1.090
 G53  C47  H38  single    0.970  0.020  1.090
 G53  C47  H39  single    0.970  0.020  1.090

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
 G53  C39  C2   C7   121.35  3.000
 G53  C7   C2   C3   119.79  3.000
 G53  C39  C2   C3   118.86  3.000
 G53  H1   C3   C4   119.60  3.000
 G53  H1   C3   C2   120.08  3.000
 G53  C4   C3   C2   120.32  3.000
 G53  H2   C4   C5   121.15  3.000
 G53  H2   C4   C3   119.62  3.000
 G53  C5   C4   C3   119.23  3.000
 G53  S8   C5   C6   118.54  3.000
 G53  S8   C5   C4   120.34  3.000
 G53  C6   C5   C4   121.11  3.000
 G53  H3   C6   C7   119.34  3.000
 G53  H3   C6   C5   121.17  3.000
 G53  C7   C6   C5   119.49  3.000
 G53  H4   C7   C6   118.84  3.000
 G53  H4   C7   C2   121.10  3.000
 G53  C6   C7   C2   120.06  3.000
 G53  N11  S8   O10  110.39  3.000
 G53  N11  S8   O9   107.18  3.000
 G53  O10  S8   O9   119.29  3.000
 G53  N11  S8   C5   103.75  3.000
 G53  O10  S8   C5   107.16  3.000
 G53  O9   S8   C5   107.96  3.000
 G53  C16  N11  C12  120.53  3.000
 G53  C12  N11  S8   118.17  3.000
 G53  C16  N11  S8   120.02  3.000
 G53  H6   C12  H5   106.03  3.000
 G53  H6   C12  C13  107.49  3.000
 G53  H5   C12  C13  110.13  3.000
 G53  H6   C12  N11  108.63  3.000
 G53  H5   C12  N11  110.19  3.000
 G53  C13  C12  N11  114.02  3.000
 G53  H7   C13  C15  108.63  3.000
 G53  H7   C13  C14  107.32  3.000
 G53  C15  C13  C14  111.03  3.000
 G53  H7   C13  C12  109.30  3.000
 G53  C15  C13  C12  112.26  3.000
 G53  C14  C13  C12  108.18  3.000
 G53  H10  C14  H9   107.63  3.000
 G53  H10  C14  H8   107.87  3.000
 G53  H9   C14  H8   107.76  3.000
 G53  H10  C14  C13  111.82  3.000
 G53  H9   C14  C13  110.85  3.000
 G53  H8   C14  C13  110.75  3.000
 G53  H13  C15  H12  107.63  3.000
 G53  H13  C15  H11  107.60  3.000
 G53  H12  C15  H11  107.47  3.000
 G53  H13  C15  C13  110.99  3.000
 G53  H12  C15  C13  110.59  3.000
 G53  H11  C15  C13  112.35  3.000
 G53  H15  C16  H14  105.41  3.000
 G53  H15  C16  C17  109.50  3.000
 G53  H14  C16  C17  110.69  3.000
 G53  H15  C16  N11  110.13  3.000
 G53  H14  C16  N11  106.32  3.000
 G53  C17  C16  N11  114.39  3.000
 G53  H16  C17  C19  106.48  3.000
 G53  H16  C17  O18  105.28  3.000
 G53  C19  C17  O18  112.25  3.000
 G53  H16  C17  C16  108.45  3.000
 G53  O18  C17  C16  112.61  3.000
 G53  C19  C17  C16  111.32  3.000
 G53  H17  O18  C17  109.85  3.000
 G53  H18  C19  C32  108.39  3.000
 G53  H18  C19  N20  107.75  3.000
 G53  C32  C19  N20  110.99  3.000
 G53  H18  C19  C17  107.40  3.000
 G53  N20  C19  C17  108.75  3.000
 G53  C32  C19  C17  113.36  3.000
 G53  H19  N20  C21  117.62  3.000
 G53  H19  N20  C19  116.49  3.000
 G53  C21  N20  C19  122.18  3.000
 G53  O23  C21  O22  123.70  3.000
 G53  O23  C21  N20  110.40  3.000
 G53  O22  C21  N20  125.88  3.000
 G53  C24  O23  C21  117.27  3.000
 G53  H20  C24  C31  109.90  3.000
 G53  H20  C24  C25  110.00  3.000
 G53  C31  C24  C25  101.99  3.000
 G53  H20  C24  O23  109.74  3.000
 G53  C25  C24  O23  114.97  3.000
 G53  C31  C24  O23  109.96  3.000
 G53  H22  C25  H21  108.23  3.000
 G53  H22  C25  O26  112.23  3.000
 G53  H21  C25  O26  108.53  3.000
 G53  H22  C25  C24  110.79  3.000
 G53  H21  C25  C24  113.53  3.000
 G53  O26  C25  C24  103.53  3.000
 G53  C27  O26  C25  110.05  3.000
 G53  H23  C27  C31  114.32  3.000
 G53  H23  C27  O28  109.53  3.000
 G53  C31  C27  O28  107.43  3.000
 G53  H23  C27  O26  107.33  3.000
 G53  O28  C27  O26  110.88  3.000
 G53  C31  C27  O26  107.36  3.000
 G53  C29  O28  C27  109.92  3.000
 G53  H25  C29  H24  108.07  3.000
 G53  H25  C29  C30  113.38  3.000
 G53  H24  C29  C30  111.04  3.000
 G53  H25  C29  O28  108.71  3.000
 G53  H24  C29  O28  110.55  3.000
 G53  C30  C29  O28  105.06  3.000
 G53  H27  C30  H26  107.75  3.000
 G53  H27  C30  C31  111.94  3.000
 G53  H26  C30  C31  112.85  3.000
 G53  H27  C30  C29  109.95  3.000
 G53  H26  C30  C29  112.53  3.000
 G53  C31  C30  C29  101.79  3.000
 G53  H28  C31  C30  111.01  3.000
 G53  H28  C31  C27  111.56  3.000
 G53  C30  C31  C27  103.36  3.000
 G53  H28  C31  C24  111.99  3.000
 G53  C27  C31  C24  102.50  3.000
 G53  C30  C31  C24  115.74  3.000
 G53  H30  C32  H29  106.73  3.000
 G53  H30  C32  C38  109.63  3.000
 G53  H29  C32  C38  109.49  3.000
 G53  H30  C32  C19  109.07  3.000
 G53  H29  C32  C19  109.95  3.000
 G53  C38  C32  C19  111.83  3.000
 G53  H31  C33  C38  119.69  3.000
 G53  H31  C33  C34  119.51  3.000
 G53  C38  C33  C34  120.79  3.000
 G53  H32  C34  C35  120.09  3.000
 G53  H32  C34  C33  119.80  3.000
 G53  C35  C34  C33  120.11  3.000
 G53  H33  C35  C36  120.21  3.000
 G53  H33  C35  C34  120.23  3.000
 G53  C36  C35  C34  119.55  3.000
 G53  H34  C36  C37  119.84  3.000
 G53  H34  C36  C35  120.06  3.000
 G53  C37  C36  C35  120.10  3.000
 G53  H35  C37  C38  119.52  3.000
 G53  H35  C37  C36  119.61  3.000
 G53  C38  C37  C36  120.87  3.000
 G53  C37  C38  C33  118.57  3.000
 G53  C33  C38  C32  120.89  3.000
 G53  C37  C38  C32  120.46  3.000
 G53  N43  C39  O40  113.13  3.000
 G53  O40  C39  C2   118.86  3.000
 G53  N43  C39  C2   128.01  3.000
 G53  C41  O40  C39  105.85  3.000
 G53  H36  C41  C42  134.62  3.000
 G53  H36  C41  O40  118.17  3.000
 G53  C42  C41  O40  107.21  3.000
 G53  C44  C42  N43  125.10  3.000
 G53  C44  C42  C41  125.92  3.000
 G53  N43  C42  C41  108.99  3.000
 G53  C42  N43  C39  104.82  3.000
 G53  O46  C44  O45  125.08  3.000
 G53  O45  C44  C42  122.72  3.000
 G53  O46  C44  C42  112.21  3.000
 G53  C47  O46  C44  117.31  3.000
 G53  H39  C47  H38  109.50  3.000
 G53  H39  C47  H37  109.45  3.000
 G53  H38  C47  H37  109.39  3.000
 G53  H39  C47  O46  105.82  3.000
 G53  H38  C47  O46  111.26  3.000
 G53  H37  C47  O46  111.34  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
 G53  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 G53  CONST_02  C42  N43  C39  C2    180.00   0.0  0
 G53  CONST_03  C41  O40  C39  C2    180.00   0.0  0
 G53  CONST_04  C5   C6   C7   C2      0.00   0.0  0
 G53  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 G53  CONST_06  N43  C39  C2   C3      0.00   0.0  0
 G53  CONST_07  O40  C39  C2   C3    180.00   0.0  0
 G53  CONST_08  C6   C7   C2   C3      0.00   0.0  0
 G53  CONST_09  C39  C2   C3   C4    180.00   0.0  0
 G53  CONST_10  C7   C2   C3   C4      0.00   0.0  0
 G53  CONST_11  C7   C6   C5   C4      0.00   0.0  0
 G53  CONST_12  C39  C2   C7   C6    180.00   0.0  0
 G53  CONST_13  N43  C39  C2   C7    180.00   0.0  0
 G53  CONST_14  O40  C39  C2   C7      0.00   0.0  0
 G53  CONST_15  C36  C35  C34  C33     0.00   0.0  0
 G53  CONST_16  C36  C37  C38  C33     0.00   0.0  0
 G53  CONST_17  C37  C36  C35  C34     0.00   0.0  0
 G53  CONST_18  C37  C38  C33  C34     0.00   0.0  0
 G53  CONST_19  C38  C37  C36  C35     0.00   0.0  0
 G53  CONST_20  C38  C33  C34  C35     0.00   0.0  0
 G53  CONST_21  C41  C42  N43  C39     0.00   0.0  0
 G53  CONST_22  C42  C41  O40  C39     0.00   0.0  0
 G53  CONST_23  N43  C42  C41  O40     0.00   0.0  0
 G53  CONST_24  C42  N43  C39  O40     0.00   0.0  0
 G53  CONST_25  N43  C39  O40  C41     0.00   0.0  0
 G53  CONST_26  S8   C5   C4   C3    180.00   0.0  0
 G53  CONST_27  S8   C5   C6   C7    180.00   0.0  0
 G53  CONST_28  C36  C37  C38  C32   180.00   0.0  0
 G53  CONST_29  C34  C33  C38  C32   180.00   0.0  0
 G53  CONST_30  C44  C42  N43  C39   180.00   0.0  0
 G53  CONST_31  C44  C42  C41  O40   180.00   0.0  0
 G53  CONST_32  H2   C4   C3   C2    180.00   0.0  0
 G53  CONST_33  H3   C6   C7   C2    180.00   0.0  0
 G53  CONST_34  H4   C7   C2   C3    180.00   0.0  0
 G53  CONST_35  H1   C3   C4   C5    180.00   0.0  0
 G53  CONST_36  H33  C35  C34  C33   180.00   0.0  0
 G53  CONST_37  H35  C37  C38  C33   180.00   0.0  0
 G53  CONST_38  H34  C36  C35  C34   180.00   0.0  0
 G53  CONST_39  H31  C33  C34  C35   180.00   0.0  0
 G53  CONST_40  H32  C34  C35  C36   180.00   0.0  0
 G53  CONST_41  H36  C41  O40  C39   180.00   0.0  0
 G53  Var_01    C30  C29  O28  C27   -30.08  30.0  1
 G53  Var_02    C31  C30  C29  O28    35.46  30.0  1
 G53  Var_03    H21  C25  O26  C27  -152.83  30.0  1
 G53  Var_04    O9   S8   C5   C4   -145.01  30.0  2
 G53  Var_05    C37  C38  C32  C19   -86.17  30.0  2
 G53  Var_06    O46  C44  C42  C41  -179.83  30.0  2
 G53  Var_07    C16  N11  S8   C5    121.07  30.0  3
 G53  Var_08    C17  C16  N11  S8     76.87  30.0  3
 G53  Var_09    C13  C12  N11  S8    133.46  30.0  3
 G53  Var_10    C14  C13  C12  N11  -175.90  30.0  3
 G53  Var_11    O22  C21  N20  C19    16.56  30.0  2
 G53  Var_12    H8   C14  C13  C12    64.59  30.0  3
 G53  Var_13    H11  C15  C13  C12    60.96  30.0  3
 G53  Var_14    H37  C47  O46  C44   -61.06  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
 G53  chir_01  C17  C19  C16  O18  negativ
 G53  chir_02  C19  N20  C32  C17  negativ
 G53  chir_03  C24  O23  C25  C31  negativ
 G53  chir_04  C27  O28  O26  C31  positiv
 G53  chir_05  C31  C24  C27  C30  negativ

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
 G53  plan-1  C2   0.020
 G53  plan-1  C39  0.020
 G53  plan-1  O40  0.020
 G53  plan-1  C41  0.020
 G53  plan-1  C42  0.020
 G53  plan-1  N43  0.020
 G53  plan-1  C44  0.020
 G53  plan-1  H36  0.020
 G53  plan-2  C2   0.020
 G53  plan-2  C3   0.020
 G53  plan-2  C4   0.020
 G53  plan-2  C5   0.020
 G53  plan-2  C6   0.020
 G53  plan-2  C7   0.020
 G53  plan-2  S8   0.020
 G53  plan-2  C39  0.020
 G53  plan-2  H1   0.020
 G53  plan-2  H2   0.020
 G53  plan-2  H3   0.020
 G53  plan-2  H4   0.020
 G53  plan-3  C32  0.020
 G53  plan-3  C33  0.020
 G53  plan-3  C34  0.020
 G53  plan-3  C35  0.020
 G53  plan-3  C36  0.020
 G53  plan-3  C37  0.020
 G53  plan-3  C38  0.020
 G53  plan-3  H32  0.020
 G53  plan-3  H33  0.020
 G53  plan-3  H34  0.020
 G53  plan-3  H35  0.020
 G53  plan-3  H31  0.020
 G53  plan-4  C42  0.020
 G53  plan-4  C44  0.020
 G53  plan-4  O45  0.020
 G53  plan-4  O46  0.020
 G53  plan-5  N20  0.020
 G53  plan-5  C21  0.020
 G53  plan-5  O22  0.020
 G53  plan-5  O23  0.020

