# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 17:53:08 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: (2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2
#
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
 MGZ  MGZ  '(2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid'  ligand  31  22  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MGZ
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
 MGZ  C2   C   CR6    0  -0.056   4.7601   0.9677  -0.1347
 MGZ  C3   C   CR16   0  -0.199   4.6380   0.0090   0.8582
 MGZ  CL1  CL  CL     0  -0.136   6.2923   1.7401  -0.3941
 MGZ  C4   C   CR16   0  -0.310   3.4065  -0.5955   1.0613
 MGZ  C5   C   CR16   0  -0.197   3.6753   1.3232  -0.9206
 MGZ  C6   C   CR16   0  -0.301   2.4514   0.7062  -0.7080
 MGZ  C7   C   CR6    0   0.099   2.3013  -0.2534   0.2897
 MGZ  C8   C   CH1    0  -0.151   0.9999  -0.9754   0.4876
 MGZ  C9   C   C      0   0.394   0.9559  -2.1590  -0.5253
 MGZ  O12  O   O2     0  -0.480  -0.0401  -0.0396   0.2847
 MGZ  O11  O   OC    -1  -0.590   1.6100  -3.1552  -0.1746
 MGZ  O10  O   O      0  -0.572   0.3214  -1.9708  -1.5714
 MGZ  C13  C   CR6    0   0.442  -1.3113  -0.4345   0.4476
 MGZ  C16  C   CR16   0  -0.363  -1.7022  -1.6494   1.0076
 MGZ  C14  C   CR16   0  -0.400  -2.2853   0.4846   0.0560
 MGZ  C17  C   CR16   0  -0.234  -3.0525  -1.9282   1.1662
 MGZ  C15  C   CR6    0  -0.178  -3.6279   0.1892   0.2253
 MGZ  C18  C   CR16   0  -0.305  -4.0265  -1.0230   0.7798
 MGZ  C19  C   CT     0   1.049  -4.6616   1.1580  -0.2575
 MGZ  F20  F   F      0  -0.307  -4.2294   2.4240  -0.2376
 MGZ  F21  F   F      0  -0.316  -5.0254   0.8963  -1.5235
 MGZ  F22  F   F      0  -0.309  -5.7796   1.1145   0.4771
 MGZ  H1   H   HCR6   0   0.278   5.4870  -0.2615   1.4714
 MGZ  H2   H   HCR6   0   0.259   3.3088  -1.3395   1.8414
 MGZ  H3   H   HCR6   0   0.277   3.7798   2.0709  -1.6952
 MGZ  H4   H   HCR6   0   0.260   1.6128   0.9856  -1.3315
 MGZ  H5   H   HCH1   0   0.250   0.9626  -1.3684   1.5109
 MGZ  H7   H   HCR6   0   0.284  -0.9777  -2.3874   1.3244
 MGZ  H8   H   HCR6   0   0.275  -1.9641   1.4235  -0.3766
 MGZ  H9   H   HCR6   0   0.269  -3.3464  -2.8739   1.6014
 MGZ  H10  H   HCR6   0   0.268  -5.0710  -1.2673   0.9142

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
 MGZ  F20  C19  single    1.338  0.020  1.338
 MGZ  F22  C19  single    1.338  0.020  1.338
 MGZ  C18  C17  aromatic  1.385  0.020  1.385
 MGZ  C18  C15  aromatic  1.391  0.020  1.391
 MGZ  C17  C16  aromatic  1.388  0.020  1.388
 MGZ  C19  C15  single    1.497  0.020  1.497
 MGZ  C19  F21  single    1.343  0.020  1.343
 MGZ  C15  C14  aromatic  1.385  0.020  1.385
 MGZ  C16  C13  aromatic  1.394  0.020  1.394
 MGZ  C14  C13  aromatic  1.395  0.020  1.395
 MGZ  C13  O12  single    1.341  0.020  1.341
 MGZ  O12  C8   single    1.414  0.020  1.414
 MGZ  C8   C7   single    1.501  0.020  1.501
 MGZ  C8   C9   single    1.558  0.020  1.558
 MGZ  C4   C7   aromatic  1.391  0.020  1.391
 MGZ  C4   C3   aromatic  1.387  0.020  1.387
 MGZ  C7   C6   aromatic  1.392  0.020  1.392
 MGZ  C3   C2   aromatic  1.386  0.020  1.386
 MGZ  C6   C5   aromatic  1.387  0.020  1.387
 MGZ  C2   C5   aromatic  1.386  0.020  1.386
 MGZ  C2   CL1  single    1.735  0.020  1.735
 MGZ  C9   O10  deloc     1.238  0.020  1.238
 MGZ  C9   O11  deloc     1.242  0.020  1.242
 MGZ  C3   H1   single    0.930  0.020  1.080
 MGZ  C4   H2   single    0.930  0.020  1.080
 MGZ  C5   H3   single    0.930  0.020  1.080
 MGZ  C6   H4   single    0.930  0.020  1.080
 MGZ  C8   H5   single    0.970  0.020  1.090
 MGZ  C16  H7   single    0.930  0.020  1.080
 MGZ  C14  H8   single    0.930  0.020  1.080
 MGZ  C17  H9   single    0.930  0.020  1.080
 MGZ  C18  H10  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
 MGZ  C5   C2   CL1  119.48  3.000
 MGZ  CL1  C2   C3   119.53  3.000
 MGZ  C5   C2   C3   120.99  3.000
 MGZ  H1   C3   C4   120.33  3.000
 MGZ  H1   C3   C2   120.67  3.000
 MGZ  C4   C3   C2   119.00  3.000
 MGZ  H2   C4   C7   119.81  3.000
 MGZ  H2   C4   C3   119.03  3.000
 MGZ  C7   C4   C3   121.15  3.000
 MGZ  H3   C5   C6   120.17  3.000
 MGZ  H3   C5   C2   120.51  3.000
 MGZ  C6   C5   C2   119.31  3.000
 MGZ  H4   C6   C7   120.50  3.000
 MGZ  H4   C6   C5   118.74  3.000
 MGZ  C7   C6   C5   120.77  3.000
 MGZ  C8   C7   C6   121.29  3.000
 MGZ  C6   C7   C4   118.78  3.000
 MGZ  C8   C7   C4   119.83  3.000
 MGZ  H5   C8   O12  110.25  3.000
 MGZ  H5   C8   C9   109.46  3.000
 MGZ  O12  C8   C9   112.87  3.000
 MGZ  H5   C8   C7   108.95  3.000
 MGZ  C9   C8   C7   107.70  3.000
 MGZ  O12  C8   C7   107.49  3.000
 MGZ  O10  C9   O11  129.08  3.000
 MGZ  O11  C9   C8   114.24  3.000
 MGZ  O10  C9   C8   116.63  3.000
 MGZ  C13  O12  C8   119.02  3.000
 MGZ  C14  C13  C16  119.42  3.000
 MGZ  C14  C13  O12  115.70  3.000
 MGZ  C16  C13  O12  124.85  3.000
 MGZ  H7   C16  C17  118.76  3.000
 MGZ  H7   C16  C13  121.64  3.000
 MGZ  C17  C16  C13  119.60  3.000
 MGZ  H8   C14  C15  121.43  3.000
 MGZ  H8   C14  C13  118.45  3.000
 MGZ  C15  C14  C13  120.13  3.000
 MGZ  H9   C17  C18  119.52  3.000
 MGZ  H9   C17  C16  119.07  3.000
 MGZ  C18  C17  C16  121.41  3.000
 MGZ  C19  C15  C18  119.64  3.000
 MGZ  C19  C15  C14  119.47  3.000
 MGZ  C18  C15  C14  120.81  3.000
 MGZ  H10  C18  C15  121.55  3.000
 MGZ  H10  C18  C17  119.82  3.000
 MGZ  C15  C18  C17  118.63  3.000
 MGZ  F22  C19  F21  106.54  3.000
 MGZ  F21  C19  F20  106.61  3.000
 MGZ  F22  C19  F20  107.00  3.000
 MGZ  F21  C19  C15  111.41  3.000
 MGZ  F22  C19  C15  112.26  3.000
 MGZ  F20  C19  C15  112.62  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
 MGZ  CONST_01  C7   C4   C3   C2     0.00   0.0  0
 MGZ  CONST_02  C7   C6   C5   C2     0.00   0.0  0
 MGZ  CONST_03  C6   C7   C4   C3     0.00   0.0  0
 MGZ  CONST_04  C6   C5   C2   C3     0.00   0.0  0
 MGZ  CONST_05  C5   C6   C7   C4     0.00   0.0  0
 MGZ  CONST_06  C5   C2   C3   C4     0.00   0.0  0
 MGZ  CONST_07  C18  C17  C16  C13    0.00   0.0  0
 MGZ  CONST_08  C18  C15  C14  C13    0.00   0.0  0
 MGZ  CONST_09  C15  C18  C17  C16    0.00   0.0  0
 MGZ  CONST_10  C15  C14  C13  C16    0.00   0.0  0
 MGZ  CONST_11  C17  C18  C15  C14    0.00   0.0  0
 MGZ  CONST_12  C17  C16  C13  C14    0.00   0.0  0
 MGZ  CONST_13  C8   C7   C4   C3   180.00   0.0  0
 MGZ  CONST_14  C4   C3   C2   CL1  180.00   0.0  0
 MGZ  CONST_15  C6   C5   C2   CL1  180.00   0.0  0
 MGZ  CONST_16  C8   C7   C6   C5   180.00   0.0  0
 MGZ  CONST_17  C17  C16  C13  O12  180.00   0.0  0
 MGZ  CONST_18  C15  C14  C13  O12  180.00   0.0  0
 MGZ  CONST_19  C19  C15  C14  C13  180.00   0.0  0
 MGZ  CONST_20  C19  C15  C18  C17  180.00   0.0  0
 MGZ  CONST_21  H2   C4   C3   C2   180.00   0.0  0
 MGZ  CONST_22  H4   C6   C5   C2   180.00   0.0  0
 MGZ  CONST_23  H3   C5   C2   C3   180.00   0.0  0
 MGZ  CONST_24  H1   C3   C2   C5   180.00   0.0  0
 MGZ  CONST_25  H9   C17  C16  C13  180.00   0.0  0
 MGZ  CONST_26  H10  C18  C17  C16  180.00   0.0  0
 MGZ  CONST_27  H8   C14  C13  C16  180.00   0.0  0
 MGZ  CONST_28  H7   C16  C13  C14  180.00   0.0  0
 MGZ  Var_01    C16  C13  O12  C8    10.60  30.0  2
 MGZ  Var_02    F20  C19  C15  C14  -29.08  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
 MGZ  chir_01  C8  O12  C7  C9  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
 MGZ  plan-1  C2   0.020
 MGZ  plan-1  C3   0.020
 MGZ  plan-1  CL1  0.020
 MGZ  plan-1  C4   0.020
 MGZ  plan-1  C5   0.020
 MGZ  plan-1  C6   0.020
 MGZ  plan-1  C7   0.020
 MGZ  plan-1  C8   0.020
 MGZ  plan-1  H1   0.020
 MGZ  plan-1  H2   0.020
 MGZ  plan-1  H3   0.020
 MGZ  plan-1  H4   0.020
 MGZ  plan-2  O12  0.020
 MGZ  plan-2  C13  0.020
 MGZ  plan-2  C16  0.020
 MGZ  plan-2  C14  0.020
 MGZ  plan-2  C17  0.020
 MGZ  plan-2  C15  0.020
 MGZ  plan-2  C18  0.020
 MGZ  plan-2  C19  0.020
 MGZ  plan-2  H7   0.020
 MGZ  plan-2  H8   0.020
 MGZ  plan-2  H9   0.020
 MGZ  plan-2  H10  0.020
 MGZ  plan-3  C8   0.020
 MGZ  plan-3  C9   0.020
 MGZ  plan-3  O11  0.020
 MGZ  plan-3  O10  0.020

