# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 16:20:22 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: (9beta,10alpha,11alpha,14beta,16alpha,17alpha)-9,21-dichloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)CCl
#
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
 MOF  MOF  '(9beta,10alpha,11alpha,14beta,16alpha,17alpha)-9,21-dichloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate'  ligand  65  35  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MOF
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
 MOF  O35   O   O     0  -0.453   2.7208   1.3112  -6.4356
 MOF  C34   C   C     0   0.398   1.8348   1.0757  -5.6249
 MOF  C33   C   C1    0  -0.378   1.0592   2.1510  -5.0002
 MOF  C32   C   C1    0  -0.464   1.4902  -0.2864  -5.2291
 MOF  C29   C   C     0   0.261   0.5303  -0.5633  -4.3383
 MOF  C26   C   CH2   0  -0.507   0.1934  -1.9674  -3.9506
 MOF  C24   C   CT    0  -0.193  -0.3155   0.5140  -3.7028
 MOF  C30   C   C1    0  -0.117   0.1051   1.8907  -4.1080
 MOF  C31   C   CH3   0  -0.670  -1.7486   0.3281  -4.2742
 MOF  C19   C   CT    0  -0.131  -0.2010   0.3414  -2.1476
 MOF  CL25  CL  CL    0  -0.115   1.5844   0.5707  -1.7909
 MOF  C15   C   CH1   0   0.083  -0.8739   1.4536  -1.3060
 MOF  O21   O   OH1   0  -0.638  -2.1929   1.6110  -1.7672
 MOF  C14   C   CH1   0  -0.237  -0.5935  -1.0809  -1.7035
 MOF  C20   C   CH2   0  -0.419   0.2077  -2.1538  -2.4356
 MOF  C6    C   CH1   0  -0.186  -0.4460  -1.2265  -0.1969
 MOF  C9    C   CH2   0  -0.443  -0.7820  -2.5679   0.4405
 MOF  C3    C   CH1   0  -0.214  -1.0287  -2.2445   1.9366
 MOF  C10   C   CH3   0  -0.691  -0.1271  -3.0441   2.8654
 MOF  C2    C   CT    0  -0.107  -1.2774  -0.2154   0.6024
 MOF  C7    C   CH2   0  -0.459  -0.8137   1.1879   0.2088
 MOF  C8    C   CH3   0  -0.691  -2.7872  -0.3965   0.3854
 MOF  C1    C   CT    0   0.144  -0.9381  -0.6964   2.0549
 MOF  C5    C   C     0   0.419  -1.8789  -0.0979   3.1097
 MOF  O13   O   O     0  -0.350  -2.7398  -0.7460   3.6403
 MOF  C12   C   CH2   0  -0.559  -1.7959   1.4059   3.3255
 MOF  CL18  CL  CL    0  -0.106  -2.2973   1.8466   4.9688
 MOF  O4    O   O2    0  -0.475   0.4118  -0.2827   2.2964
 MOF  C11   C   C     0   0.531   0.8994  -0.2095   3.5268
 MOF  O17   O   O     0  -0.423   0.2446  -0.3347   4.5342
 MOF  C16   C   CR5   0   0.236   2.3252   0.0738   3.5321
 MOF  C22   C   CR15  0  -0.289   3.1750   0.2627   4.5786
 MOF  C27   C   CR15  0  -0.300   4.4484   0.5101   4.0082
 MOF  C28   C   CR15  0   0.044   4.2686   0.4514   2.6623
 MOF  O23   O   O     0  -0.381   2.9918   0.1900   2.3640
 MOF  H33   H   H     0   0.263   1.2900   3.1700  -5.2869
 MOF  H32   H   H     0   0.251   2.0565  -1.0909  -5.6860
 MOF  H261  H   HCH2  0   0.263   0.8882  -2.6627  -4.4235
 MOF  H262  H   HCH2  0   0.260  -0.8024  -2.2115  -4.3344
 MOF  H30   H   H     0   0.287  -0.4561   2.7119  -3.6772
 MOF  H311  H   HCH3  0   0.261  -2.3760   1.1900  -4.0755
 MOF  H312  H   HCH3  0   0.265  -1.6740   0.2055  -5.3551
 MOF  H313  H   HCH3  0   0.267  -2.2512  -0.5513  -3.8772
 MOF  H15   H   HCH1  0   0.249  -0.3096   2.3772  -1.4762
 MOF  H21   H   HOH1  0   0.441  -2.5935   2.3366  -1.2785
 MOF  H14   H   HCH1  0   0.260  -1.6478  -1.2079  -1.9767
 MOF  H201  H   HCH2  0   0.235   1.2393  -2.1520  -2.0763
 MOF  H202  H   HCH2  0   0.257  -0.2052  -3.1336  -2.1901
 MOF  H6    H   HCH1  0   0.260   0.6067  -1.0269   0.0276
 MOF  H91   H   HCH2  0   0.246   0.0299  -3.2866   0.3189
 MOF  H92   H   HCH2  0   0.238  -1.6722  -3.0165  -0.0078
 MOF  H3    H   HCH1  0   0.261  -2.0533  -2.5169   2.1877
 MOF  H101  H   HCH3  0   0.248  -0.3054  -4.1065   2.6956
 MOF  H102  H   HCH3  0   0.221   0.9331  -2.8708   2.6723
 MOF  H103  H   HCH3  0   0.245  -0.3291  -2.8480   3.9169
 MOF  H71   H   HCH2  0   0.266   0.2147   1.3484   0.5320
 MOF  H72   H   HCH2  0   0.223  -1.4065   1.9734   0.6892
 MOF  H81   H   HCH3  0   0.274  -3.0514  -0.3501  -0.6664
 MOF  H82   H   HCH3  0   0.251  -3.1639  -1.3453   0.7650
 MOF  H83   H   HCH3  0   0.223  -3.3562   0.3956   0.8768
 MOF  H121  H   HCH2  0   0.299  -0.8148   1.8314   3.1360
 MOF  H122  H   HCH2  0   0.294  -2.4958   1.8819   2.6351
 MOF  H22   H   HCR5  0   0.254   2.9200   0.2294   5.6248
 MOF  H27   H   HCR5  0   0.254   5.3733   0.7049   4.5241
 MOF  H28   H   HCR5  0   0.265   4.9435   0.5739   1.8310

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
 MOF  O35  C34   double    1.224  0.020  1.224
 MOF  C34  C33   single    1.466  0.020  1.466
 MOF  C34  C32   single    1.460  0.020  1.460
 MOF  C33  C30   double    1.332  0.020  1.332
 MOF  C33  H33   single    0.930  0.020  1.080
 MOF  C32  C29   double    1.339  0.020  1.339
 MOF  C32  H32   single    0.930  0.020  1.080
 MOF  C29  C26   single    1.495  0.020  1.495
 MOF  C29  C24   single    1.510  0.020  1.510
 MOF  C26  C20   single    1.527  0.020  1.527
 MOF  C26  H261  single    0.970  0.020  1.090
 MOF  C26  H262  single    0.970  0.020  1.090
 MOF  C24  C30   single    1.495  0.020  1.495
 MOF  C24  C31   single    1.554  0.020  1.554
 MOF  C24  C19   single    1.569  0.020  1.569
 MOF  C30  H30   single    0.930  0.020  1.080
 MOF  C31  H311  single    0.970  0.020  1.090
 MOF  C31  H312  single    0.970  0.020  1.090
 MOF  C31  H313  single    0.970  0.020  1.090
 MOF  C19  CL25  single    1.835  0.020  1.835
 MOF  C19  C15   single    1.549  0.020  1.549
 MOF  C19  C14   single    1.541  0.020  1.541
 MOF  C15  O21   single    1.406  0.020  1.406
 MOF  C15  C7    single    1.539  0.020  1.539
 MOF  C15  H15   single    0.970  0.020  1.090
 MOF  O21  H21   single    0.850  0.020  0.980
 MOF  C14  C20   single    1.526  0.020  1.526
 MOF  C14  C6    single    1.521  0.020  1.521
 MOF  C14  H14   single    0.970  0.020  1.090
 MOF  C20  H201  single    0.970  0.020  1.090
 MOF  C20  H202  single    0.970  0.020  1.090
 MOF  C6   C9    single    1.523  0.020  1.523
 MOF  C6   C2    single    1.534  0.020  1.534
 MOF  C6   H6    single    0.970  0.020  1.090
 MOF  C9   C3    single    1.550  0.020  1.550
 MOF  C9   H91   single    0.970  0.020  1.090
 MOF  C9   H92   single    0.970  0.020  1.090
 MOF  C3   C10   single    1.521  0.020  1.521
 MOF  C3   C1    single    1.555  0.020  1.555
 MOF  C3   H3    single    0.970  0.020  1.090
 MOF  C10  H101  single    0.970  0.020  1.090
 MOF  C10  H102  single    0.970  0.020  1.090
 MOF  C10  H103  single    0.970  0.020  1.090
 MOF  C2   C7    single    1.529  0.020  1.529
 MOF  C2   C8    single    1.536  0.020  1.536
 MOF  C2   C1    single    1.567  0.020  1.567
 MOF  C7   H71   single    0.970  0.020  1.090
 MOF  C7   H72   single    0.970  0.020  1.090
 MOF  C8   H81   single    0.970  0.020  1.090
 MOF  C8   H82   single    0.970  0.020  1.090
 MOF  C8   H83   single    0.970  0.020  1.090
 MOF  C1   C5    single    1.535  0.020  1.535
 MOF  C1   O4    single    1.432  0.020  1.432
 MOF  C5   O13   double    1.201  0.020  1.201
 MOF  C5   C12   single    1.521  0.020  1.521
 MOF  C12  CL18  single    1.774  0.020  1.774
 MOF  C12  H121  single    0.970  0.020  1.090
 MOF  C12  H122  single    0.970  0.020  1.090
 MOF  O4   C11   single    1.326  0.020  1.326
 MOF  C11  O17   double    1.208  0.020  1.208
 MOF  C11  C16   single    1.454  0.020  1.454
 MOF  C16  C22   aromatic  1.361  0.020  1.361
 MOF  C16  O23   aromatic  1.350  0.020  1.350
 MOF  C22  C27   aromatic  1.417  0.020  1.417
 MOF  C22  H22   single    0.930  0.020  1.080
 MOF  C27  C28   aromatic  1.359  0.020  1.359
 MOF  C27  H27   single    0.930  0.020  1.080
 MOF  C28  O23   aromatic  1.337  0.020  1.337
 MOF  C28  H28   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
 MOF  C32   C34  C33   116.37  3.000
 MOF  C32   C34  O35   122.02  3.000
 MOF  C33   C34  O35   121.62  3.000
 MOF  H33   C33  C30   120.90  3.000
 MOF  H33   C33  C34   117.68  3.000
 MOF  C30   C33  C34   121.41  3.000
 MOF  H32   C32  C29   120.08  3.000
 MOF  H32   C32  C34   117.04  3.000
 MOF  C29   C32  C34   122.88  3.000
 MOF  C24   C29  C26   115.77  3.000
 MOF  C24   C29  C32   122.29  3.000
 MOF  C26   C29  C32   121.90  3.000
 MOF  H262  C26  H261  106.58  3.000
 MOF  H262  C26  C20   109.22  3.000
 MOF  H261  C26  C20   110.27  3.000
 MOF  H262  C26  C29   108.88  3.000
 MOF  H261  C26  C29   110.04  3.000
 MOF  C20   C26  C29   111.71  3.000
 MOF  C19   C24  C31   114.75  3.000
 MOF  C19   C24  C30   110.45  3.000
 MOF  C31   C24  C30   105.66  3.000
 MOF  C19   C24  C29   107.32  3.000
 MOF  C31   C24  C29   106.05  3.000
 MOF  C30   C24  C29   112.66  3.000
 MOF  H30   C30  C24   116.37  3.000
 MOF  H30   C30  C33   119.28  3.000
 MOF  C24   C30  C33   124.25  3.000
 MOF  H313  C31  H312  107.61  3.000
 MOF  H313  C31  H311  107.96  3.000
 MOF  H312  C31  H311  108.10  3.000
 MOF  H313  C31  C24   112.86  3.000
 MOF  H312  C31  C24   108.35  3.000
 MOF  H311  C31  C24   111.78  3.000
 MOF  C14   C19  C15   113.30  3.000
 MOF  C14   C19  CL25  107.89  3.000
 MOF  C15   C19  CL25  103.14  3.000
 MOF  C14   C19  C24   111.63  3.000
 MOF  C15   C19  C24   115.34  3.000
 MOF  CL25  C19  C24   104.47  3.000
 MOF  H15   C15  C7    106.16  3.000
 MOF  H15   C15  O21   109.74  3.000
 MOF  C7    C15  O21   112.26  3.000
 MOF  H15   C15  C19   107.29  3.000
 MOF  C7    C15  C19   113.20  3.000
 MOF  O21   C15  C19   108.04  3.000
 MOF  H21   O21  C15   107.96  3.000
 MOF  H14   C14  C6    109.21  3.000
 MOF  H14   C14  C20   107.69  3.000
 MOF  C6    C14  C20   110.91  3.000
 MOF  H14   C14  C19   106.26  3.000
 MOF  C6    C14  C19   110.44  3.000
 MOF  C20   C14  C19   112.14  3.000
 MOF  H202  C20  H201  106.55  3.000
 MOF  H202  C20  C14   108.95  3.000
 MOF  H201  C20  C14   109.69  3.000
 MOF  H202  C20  C26   109.23  3.000
 MOF  H201  C20  C26   109.58  3.000
 MOF  C14   C20  C26   112.66  3.000
 MOF  H6    C6   C2    107.11  3.000
 MOF  H6    C6   C9    106.67  3.000
 MOF  C2    C6   C9    104.06  3.000
 MOF  H6    C6   C14   106.20  3.000
 MOF  C2    C6   C14   113.61  3.000
 MOF  C9    C6   C14   118.53  3.000
 MOF  H92   C9   H91   106.85  3.000
 MOF  H92   C9   C3    110.60  3.000
 MOF  H91   C9   C3    111.31  3.000
 MOF  H92   C9   C6    111.69  3.000
 MOF  H91   C9   C6    111.68  3.000
 MOF  C3    C9   C6    104.79  3.000
 MOF  H3    C3   C1    106.62  3.000
 MOF  H3    C3   C10   106.57  3.000
 MOF  C1    C3   C10   116.24  3.000
 MOF  H3    C3   C9    108.66  3.000
 MOF  C1    C3   C9    105.77  3.000
 MOF  C10   C3   C9    112.65  3.000
 MOF  H103  C10  H102  108.82  3.000
 MOF  H103  C10  H101  107.19  3.000
 MOF  H102  C10  H101  106.62  3.000
 MOF  H103  C10  C3    112.65  3.000
 MOF  H102  C10  C3    112.59  3.000
 MOF  H101  C10  C3    108.67  3.000
 MOF  C1    C2   C8    107.91  3.000
 MOF  C1    C2   C7    117.03  3.000
 MOF  C8    C2   C7    111.70  3.000
 MOF  C1    C2   C6     99.40  3.000
 MOF  C8    C2   C6    112.43  3.000
 MOF  C7    C2   C6    107.85  3.000
 MOF  H72   C7   H71   105.97  3.000
 MOF  H72   C7   C2    112.41  3.000
 MOF  H71   C7   C2    110.17  3.000
 MOF  H72   C7   C15   106.67  3.000
 MOF  H71   C7   C15   107.66  3.000
 MOF  C2    C7   C15   113.56  3.000
 MOF  H83   C8   H82   107.15  3.000
 MOF  H83   C8   H81   106.15  3.000
 MOF  H82   C8   H81   106.90  3.000
 MOF  H83   C8   C2    111.29  3.000
 MOF  H82   C8   C2    113.17  3.000
 MOF  H81   C8   C2    111.78  3.000
 MOF  O4    C1   C5    110.44  3.000
 MOF  O4    C1   C2    105.76  3.000
 MOF  C5    C1   C2    112.61  3.000
 MOF  O4    C1   C3    110.81  3.000
 MOF  C5    C1   C3    113.87  3.000
 MOF  C2    C1   C3    102.85  3.000
 MOF  C12   C5   O13   120.65  3.000
 MOF  C12   C5   C1    116.71  3.000
 MOF  O13   C5   C1    122.18  3.000
 MOF  H122  C12  H121  107.33  3.000
 MOF  H122  C12  CL18  107.23  3.000
 MOF  H121  C12  CL18  108.64  3.000
 MOF  H122  C12  C5    107.82  3.000
 MOF  H121  C12  C5    114.32  3.000
 MOF  CL18  C12  C5    111.20  3.000
 MOF  C11   O4   C1    121.27  3.000
 MOF  C16   C11  O17   123.29  3.000
 MOF  C16   C11  O4    112.02  3.000
 MOF  O17   C11  O4    124.68  3.000
 MOF  O23   C16  C22   110.18  3.000
 MOF  O23   C16  C11   119.87  3.000
 MOF  C22   C16  C11   129.95  3.000
 MOF  H22   C22  C27   127.52  3.000
 MOF  H22   C22  C16   126.47  3.000
 MOF  C27   C22  C16   106.01  3.000
 MOF  H27   C27  C28   126.58  3.000
 MOF  H27   C27  C22   127.63  3.000
 MOF  C28   C27  C22   105.79  3.000
 MOF  H28   C28  O23   116.62  3.000
 MOF  H28   C28  C27   132.54  3.000
 MOF  O23   C28  C27   110.84  3.000
 MOF  C28   O23  C16   107.18  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
 MOF  CONST_01  C28   C27  C22  C16     0.00   0.0  0
 MOF  CONST_02  C27   C28  O23  C16     0.00   0.0  0
 MOF  CONST_03  C28   O23  C16  C22     0.00   0.0  0
 MOF  CONST_04  O23   C28  C27  C22     0.00   0.0  0
 MOF  CONST_05  O23   C16  C22  C27     0.00   0.0  0
 MOF  CONST_06  C27   C22  C16  C11   180.00   0.0  0
 MOF  CONST_07  C28   O23  C16  C11   180.00   0.0  0
 MOF  CONST_08  H27   C27  C22  C16   180.00   0.0  0
 MOF  CONST_09  H28   C28  O23  C16   180.00   0.0  0
 MOF  CONST_10  H22   C22  C27  C28   180.00   0.0  0
 MOF  Var_01    C24   C30  C33  C34    -2.97  30.0  1
 MOF  Var_02    C26   C29  C32  C34   179.88  30.0  1
 MOF  Var_03    C29   C32  C34  C33    -0.55  30.0  1
 MOF  Var_04    C30   C33  C34  C32     0.83  30.0  1
 MOF  Var_05    C20   C26  C29  C32   127.81  30.0  1
 MOF  Var_06    C14   C20  C26  C29    49.21  30.0  1
 MOF  Var_07    C16   C11  O4   C1    173.10  30.0  3
 MOF  Var_08    C22   C16  C11  O4    177.84  30.0  2
 MOF  Var_09    CL18  C12  C5   C1   -153.34  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
 MOF  chir_01  C24  C30  C29  C19  negativ
 MOF  chir_02  C19  C14  C15  C24  positiv
 MOF  chir_03  C15  O21  C19  C7   positiv
 MOF  chir_04  C14  C19  C20  C6   negativ
 MOF  chir_05  C6   C2   C9   C14  negativ
 MOF  chir_06  C3   C1   C10  C9   positiv
 MOF  chir_07  C2   C7   C6   C1   negativ
 MOF  chir_08  C1   C5   C2   C3   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
 MOF  plan-1  C11  0.020
 MOF  plan-1  C16  0.020
 MOF  plan-1  C22  0.020
 MOF  plan-1  C27  0.020
 MOF  plan-1  C28  0.020
 MOF  plan-1  O23  0.020
 MOF  plan-1  H22  0.020
 MOF  plan-1  H27  0.020
 MOF  plan-1  H28  0.020
 MOF  plan-2  O35  0.020
 MOF  plan-2  C34  0.020
 MOF  plan-2  C33  0.020
 MOF  plan-2  C32  0.020
 MOF  plan-3  C1   0.020
 MOF  plan-3  C5   0.020
 MOF  plan-3  O13  0.020
 MOF  plan-3  C12  0.020
 MOF  plan-4  O4   0.020
 MOF  plan-4  C11  0.020
 MOF  plan-4  O17  0.020
 MOF  plan-4  C16  0.020

