# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 18:14:15 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: (5S)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]1(OC(=O)N(Nc2ccccc2)C1=O)c3ccc(Oc4ccccc4)cc3
#
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
 FMX  FMX  (5S)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione  ligand  46  28  .  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_FMX
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
 FMX  O6    O  O     0  -0.376   1.8032   0.8800   1.6178
 FMX  C6    C  CR5   0   0.576   0.8196   0.2017   1.6934
 FMX  N2    N  NR5   0  -0.421  -0.1617   0.2661   2.6492
 FMX  N1    N  NH1   0  -0.547  -0.1696   1.1680   3.6648
 FMX  C21   C  CR6   0   0.344   0.0333   0.6941   4.9666
 FMX  C22   C  CR16  0  -0.330  -0.4102   1.4772   6.0315
 FMX  C23   C  CR16  0  -0.246  -0.1763   1.0727   7.3354
 FMX  C24   C  CR16  0  -0.276   0.4927  -0.1166   7.5987
 FMX  C25   C  CR16  0  -0.248   0.9300  -0.8927   6.5353
 FMX  C26   C  CR16  0  -0.306   0.7092  -0.4957   5.2233
 FMX  C3    C  CR5   0   0.720  -1.1696  -0.6640   2.4247
 FMX  O4    O  O     0  -0.453  -0.8543  -1.3663   1.3415
 FMX  O3    O  O     0  -0.407  -2.1517  -0.8210   3.0820
 FMX  C5    C  CR5   0  -0.013   0.3885  -0.9310   0.7687
 FMX  C7    C  CH3   0  -0.641   1.3808  -2.0820   0.8291
 FMX  C8    C  CR6   0   0.120   0.1545  -0.3998  -0.6291
 FMX  C9    C  CR16  0  -0.295  -1.1260  -0.1936  -1.1281
 FMX  C10   C  CR16  0  -0.300  -1.3122   0.3168  -2.4060
 FMX  C11   C  CR6   0   0.313  -0.2145   0.6406  -3.1835
 FMX  C12   C  CR16  0  -0.287   1.0720   0.4452  -2.6985
 FMX  C13   C  CR16  0  -0.284   1.2497  -0.0740  -1.4282
 FMX  O14   O  O2    0  -0.511  -0.4194   1.2065  -4.4117
 FMX  C15   C  CR6   0   0.357  -0.0556   0.5276  -5.5386
 FMX  C16   C  CR16  0  -0.337   0.1647  -0.8444  -5.5673
 FMX  C17   C  CR16  0  -0.246   0.4993  -1.4519  -6.7715
 FMX  C18   C  CR16  0  -0.271   0.6133  -0.7096  -7.9376
 FMX  C19   C  CR16  0  -0.247   0.3858   0.6608  -7.8944
 FMX  C20   C  CR16  0  -0.329   0.0553   1.2835  -6.7012
 FMX  HN11  H  HNH1  0   0.412  -0.8900   1.8683   3.5561
 FMX  H221  H  HCR6  0   0.269  -0.9402   2.4019   5.8363
 FMX  H231  H  HCR6  0   0.260  -0.5264   1.6923   8.1510
 FMX  H241  H  HCR6  0   0.255   0.6681  -0.4334   8.6177
 FMX  H251  H  HCR6  0   0.261   1.4556  -1.8203   6.7208
 FMX  H261  H  HCR6  0   0.256   1.0726  -1.1203   4.4173
 FMX  H71   H  HCH3  0   0.262   1.5025  -2.4388   1.8523
 FMX  H72   H  HCH3  0   0.275   1.0314  -2.9064   0.2091
 FMX  H73   H  HCH3  0   0.262   2.3566  -1.7675   0.4670
 FMX  H91   H  HCR6  0   0.270  -2.0026  -0.4357  -0.5444
 FMX  H101  H  HCR6  0   0.278  -2.3131   0.4685  -2.7885
 FMX  H121  H  HCR6  0   0.283   1.9332   0.7010  -3.3025
 FMX  H131  H  HCR6  0   0.269   2.2605  -0.2123  -1.0695
 FMX  H161  H  HCR6  0   0.279   0.0770  -1.4477  -4.6731
 FMX  H171  H  HCR6  0   0.263   0.6661  -2.5211  -6.7901
 FMX  H181  H  HCR6  0   0.256   0.8738  -1.1920  -8.8697
 FMX  H191  H  HCR6  0   0.261   0.4714   1.2554  -8.7947
 FMX  H201  H  HCR6  0   0.269  -0.1182   2.3516  -6.6662

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
 FMX  O6   C6    double    1.197  0.020  1.197
 FMX  C6   N2    single    1.371  0.020  1.371
 FMX  C6   C5    single    1.524  0.020  1.524
 FMX  N2   N1    single    1.358  0.020  1.358
 FMX  N2   C3    single    1.390  0.020  1.390
 FMX  N1   C21   single    1.400  0.020  1.400
 FMX  N1   HN11  single    0.890  0.020  1.040
 FMX  C21  C22   aromatic  1.394  0.020  1.394
 FMX  C21  C26   aromatic  1.392  0.020  1.392
 FMX  C22  C23   aromatic  1.385  0.020  1.385
 FMX  C22  H221  single    0.930  0.020  1.080
 FMX  C23  C24   aromatic  1.390  0.020  1.390
 FMX  C23  H231  single    0.930  0.020  1.080
 FMX  C24  C25   aromatic  1.387  0.020  1.387
 FMX  C24  H241  single    0.930  0.020  1.080
 FMX  C25  C26   aromatic  1.388  0.020  1.388
 FMX  C25  H251  single    0.930  0.020  1.080
 FMX  C26  H261  single    0.930  0.020  1.080
 FMX  C3   O4    single    1.329  0.020  1.329
 FMX  C3   O3    double    1.192  0.020  1.192
 FMX  O4   C5    single    1.436  0.020  1.436
 FMX  C5   C7    single    1.521  0.020  1.521
 FMX  C5   C8    single    1.514  0.020  1.514
 FMX  C7   H71   single    0.970  0.020  1.090
 FMX  C7   H72   single    0.970  0.020  1.090
 FMX  C7   H73   single    0.970  0.020  1.090
 FMX  C8   C9    aromatic  1.390  0.020  1.390
 FMX  C8   C13   aromatic  1.394  0.020  1.394
 FMX  C9   C10   aromatic  1.389  0.020  1.389
 FMX  C9   H91   single    0.930  0.020  1.080
 FMX  C10  C11   aromatic  1.384  0.020  1.384
 FMX  C10  H101  single    0.930  0.020  1.080
 FMX  C11  C12   aromatic  1.389  0.020  1.389
 FMX  C11  O14   single    1.368  0.020  1.368
 FMX  C12  C13   aromatic  1.384  0.020  1.384
 FMX  C12  H121  single    0.930  0.020  1.080
 FMX  C13  H131  single    0.930  0.020  1.080
 FMX  O14  C15   single    1.365  0.020  1.365
 FMX  C15  C16   aromatic  1.390  0.020  1.390
 FMX  C15  C20   aromatic  1.391  0.020  1.391
 FMX  C16  C17   aromatic  1.390  0.020  1.390
 FMX  C16  H161  single    0.930  0.020  1.080
 FMX  C17  C18   aromatic  1.387  0.020  1.387
 FMX  C17  H171  single    0.930  0.020  1.080
 FMX  C18  C19   aromatic  1.390  0.020  1.390
 FMX  C18  H181  single    0.930  0.020  1.080
 FMX  C19  C20   aromatic  1.386  0.020  1.386
 FMX  C19  H191  single    0.930  0.020  1.080
 FMX  C20  H201  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
 FMX  C5    C6   N2   104.79  3.000
 FMX  C5    C6   O6   127.95  3.000
 FMX  N2    C6   O6   127.25  3.000
 FMX  C3    N2   N1   124.12  3.000
 FMX  C3    N2   C6   112.02  3.000
 FMX  N1    N2   C6   123.81  3.000
 FMX  HN11  N1   C21  115.97  3.000
 FMX  HN11  N1   N2   112.57  3.000
 FMX  C21   N1   N2   118.00  3.000
 FMX  C26   C21  C22  119.57  3.000
 FMX  C26   C21  N1   122.08  3.000
 FMX  C22   C21  N1   118.29  3.000
 FMX  H221  C22  C23  120.09  3.000
 FMX  H221  C22  C21  119.82  3.000
 FMX  C23   C22  C21  120.09  3.000
 FMX  H231  C23  C24  120.19  3.000
 FMX  H231  C23  C22  119.18  3.000
 FMX  C24   C23  C22  120.63  3.000
 FMX  H241  C24  C25  120.48  3.000
 FMX  H241  C24  C23  120.48  3.000
 FMX  C25   C24  C23  119.04  3.000
 FMX  H251  C25  C26  118.97  3.000
 FMX  H251  C25  C24  120.08  3.000
 FMX  C26   C25  C24  120.95  3.000
 FMX  H261  C26  C25  119.03  3.000
 FMX  H261  C26  C21  121.25  3.000
 FMX  C25   C26  C21  119.73  3.000
 FMX  O3    C3   O4   125.12  3.000
 FMX  O3    C3   N2   126.63  3.000
 FMX  O4    C3   N2   108.25  3.000
 FMX  C5    O4   C3   111.73  3.000
 FMX  C8    C5   C7   113.78  3.000
 FMX  C8    C5   O4   109.94  3.000
 FMX  C7    C5   O4   108.63  3.000
 FMX  C8    C5   C6   110.07  3.000
 FMX  C7    C5   C6   110.71  3.000
 FMX  O4    C5   C6   103.18  3.000
 FMX  H73   C7   H72  108.50  3.000
 FMX  H73   C7   H71  107.88  3.000
 FMX  H72   C7   H71  108.80  3.000
 FMX  H73   C7   C5   110.70  3.000
 FMX  H72   C7   C5   109.93  3.000
 FMX  H71   C7   C5   110.96  3.000
 FMX  C13   C8   C9   118.90  3.000
 FMX  C13   C8   C5   119.33  3.000
 FMX  C9    C8   C5   121.75  3.000
 FMX  H91   C9   C10  118.08  3.000
 FMX  H91   C9   C8   121.34  3.000
 FMX  C10   C9   C8   120.57  3.000
 FMX  H101  C10  C11  120.16  3.000
 FMX  H101  C10  C9   120.06  3.000
 FMX  C11   C10  C9   119.79  3.000
 FMX  O14   C11  C12  120.70  3.000
 FMX  O14   C11  C10  118.85  3.000
 FMX  C12   C11  C10  120.39  3.000
 FMX  H121  C12  C13  119.91  3.000
 FMX  H121  C12  C11  120.59  3.000
 FMX  C13   C12  C11  119.50  3.000
 FMX  H131  C13  C12  118.20  3.000
 FMX  H131  C13  C8   120.94  3.000
 FMX  C12   C13  C8   120.86  3.000
 FMX  C15   O14  C11  119.71  3.000
 FMX  C20   C15  C16  120.43  3.000
 FMX  C20   C15  O14  116.17  3.000
 FMX  C16   C15  O14  123.38  3.000
 FMX  H161  C16  C17  119.46  3.000
 FMX  H161  C16  C15  121.35  3.000
 FMX  C17   C16  C15  119.18  3.000
 FMX  H171  C17  C18  120.11  3.000
 FMX  H171  C17  C16  118.94  3.000
 FMX  C18   C17  C16  120.95  3.000
 FMX  H181  C18  C19  120.40  3.000
 FMX  H181  C18  C17  120.38  3.000
 FMX  C19   C18  C17  119.22  3.000
 FMX  H191  C19  C20  119.23  3.000
 FMX  H191  C19  C18  120.19  3.000
 FMX  C20   C19  C18  120.58  3.000
 FMX  H201  C20  C19  120.61  3.000
 FMX  H201  C20  C15  119.75  3.000
 FMX  C19   C20  C15  119.63  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
 FMX  CONST_01  C24   C23  C22  C21    0.00   0.0  0
 FMX  CONST_02  C24   C25  C26  C21    0.00   0.0  0
 FMX  CONST_03  C25   C26  C21  C22    0.00   0.0  0
 FMX  CONST_04  C25   C24  C23  C22    0.00   0.0  0
 FMX  CONST_05  C26   C21  C22  C23    0.00   0.0  0
 FMX  CONST_06  C26   C25  C24  C23    0.00   0.0  0
 FMX  CONST_07  C11   C10  C9   C8     0.00   0.0  0
 FMX  CONST_08  C11   C12  C13  C8     0.00   0.0  0
 FMX  CONST_09  C12   C13  C8   C9     0.00   0.0  0
 FMX  CONST_10  C12   C11  C10  C9     0.00   0.0  0
 FMX  CONST_11  C13   C8   C9   C10    0.00   0.0  0
 FMX  CONST_12  C13   C12  C11  C10    0.00   0.0  0
 FMX  CONST_13  C18   C17  C16  C15    0.00   0.0  0
 FMX  CONST_14  C18   C19  C20  C15    0.00   0.0  0
 FMX  CONST_15  C19   C20  C15  C16    0.00   0.0  0
 FMX  CONST_16  C19   C18  C17  C16    0.00   0.0  0
 FMX  CONST_17  C20   C15  C16  C17    0.00   0.0  0
 FMX  CONST_18  C20   C19  C18  C17    0.00   0.0  0
 FMX  CONST_19  C10   C9   C8   C5   180.00   0.0  0
 FMX  CONST_20  C12   C13  C8   C5   180.00   0.0  0
 FMX  CONST_21  C5    C6   N2   C3     0.00   0.0  0
 FMX  CONST_22  C23   C22  C21  N1   180.00   0.0  0
 FMX  CONST_23  C25   C26  C21  N1   180.00   0.0  0
 FMX  CONST_24  O14   C11  C10  C9   180.00   0.0  0
 FMX  CONST_25  O14   C11  C12  C13  180.00   0.0  0
 FMX  CONST_26  C17   C16  C15  O14  180.00   0.0  0
 FMX  CONST_27  C19   C20  C15  O14  180.00   0.0  0
 FMX  CONST_32  C3    N2   C6   O6   180.00   0.0  0
 FMX  CONST_33  C5    C6   N2   N1   180.00   0.0  0
 FMX  CONST_34  H231  C23  C22  C21  180.00   0.0  0
 FMX  CONST_35  H251  C25  C26  C21  180.00   0.0  0
 FMX  CONST_36  H261  C26  C21  C22  180.00   0.0  0
 FMX  CONST_37  H241  C24  C23  C22  180.00   0.0  0
 FMX  CONST_38  H221  C22  C23  C24  180.00   0.0  0
 FMX  CONST_39  H91   C9   C8   C5     0.00   0.0  0
 FMX  CONST_40  H131  C13  C8   C5     0.00   0.0  0
 FMX  CONST_41  H101  C10  C9   C8   180.00   0.0  0
 FMX  CONST_42  H121  C12  C13  C8   180.00   0.0  0
 FMX  CONST_43  H171  C17  C16  C15  180.00   0.0  0
 FMX  CONST_44  H191  C19  C20  C15  180.00   0.0  0
 FMX  CONST_45  H201  C20  C15  C16  180.00   0.0  0
 FMX  CONST_46  H181  C18  C17  C16  180.00   0.0  0
 FMX  CONST_47  H161  C16  C17  C18  180.00   0.0  0
 FMX  CONST_48  N1    N2   C6   O6     0.00   0.0  0
 FMX  Var_01    O4    C3   N2   C6     1.24  30.0  1
 FMX  Var_02    C16   C15  O14  C11   18.84  30.0  2

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
 FMX  chir_01  C5  O4  C6  C8  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
 FMX  plan-1  N1    0.020
 FMX  plan-1  C21   0.020
 FMX  plan-1  C22   0.020
 FMX  plan-1  C23   0.020
 FMX  plan-1  C24   0.020
 FMX  plan-1  C25   0.020
 FMX  plan-1  C26   0.020
 FMX  plan-1  H221  0.020
 FMX  plan-1  H231  0.020
 FMX  plan-1  H241  0.020
 FMX  plan-1  H251  0.020
 FMX  plan-1  H261  0.020
 FMX  plan-2  C5    0.020
 FMX  plan-2  C8    0.020
 FMX  plan-2  C9    0.020
 FMX  plan-2  C10   0.020
 FMX  plan-2  C11   0.020
 FMX  plan-2  C12   0.020
 FMX  plan-2  C13   0.020
 FMX  plan-2  O14   0.020
 FMX  plan-2  H91   0.020
 FMX  plan-2  H101  0.020
 FMX  plan-2  H121  0.020
 FMX  plan-2  H131  0.020
 FMX  plan-3  O14   0.020
 FMX  plan-3  C15   0.020
 FMX  plan-3  C16   0.020
 FMX  plan-3  C17   0.020
 FMX  plan-3  C18   0.020
 FMX  plan-3  C19   0.020
 FMX  plan-3  C20   0.020
 FMX  plan-3  H161  0.020
 FMX  plan-3  H171  0.020
 FMX  plan-3  H181  0.020
 FMX  plan-3  H191  0.020
 FMX  plan-3  H201  0.020
 FMX  plan-4  N2    0.020
 FMX  plan-4  N1    0.020
 FMX  plan-4  C21   0.020
 FMX  plan-4  HN11  0.020
 FMX  plan-5  O6    0.020
 FMX  plan-5  C6    0.020
 FMX  plan-5  N2    0.020
 FMX  plan-5  N1    0.020
 FMX  plan-5  C3    0.020
 FMX  plan-5  C5    0.020
 FMX  plan-6  N2    0.020
 FMX  plan-6  C3    0.020
 FMX  plan-6  O4    0.020
 FMX  plan-6  O3    0.020

