# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 22:12:22 2022
#   Inital geometry file: a 111 line input string
#   Ligand name: 3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1oc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)c3ccccc3
#
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
 T72  T72  '3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid'  ligand  42  30  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T72
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
 T72  O2   O  O      0  -0.600  -20.3062  -9.3690  -30.2878
 T72  C    C  C      0   0.423  -19.6454  -9.1200  -29.2606
 T72  O    O  OC    -1  -0.616  -19.2644  -9.9353  -28.3977
 T72  C1   C  CH2    0  -0.588  -19.2563  -7.6481  -29.0037
 T72  C2   C  CH2    0  -0.558  -19.5354  -6.7195  -30.1737
 T72  C3   C  CR5    0   0.534  -19.1133  -5.3193  -29.9233
 T72  O1   O  O      0  -0.430  -19.0878  -4.4782  -30.9662
 T72  C11  C  CR5    0   0.352  -18.6819  -3.2758  -30.4797
 T72  C12  C  CR6    0   0.030  -18.6029  -2.1786  -31.4304
 T72  C19  C  CR16   0  -0.329  -18.3019  -2.4314  -32.7671
 T72  C17  C  CR6    0  -0.160  -18.2292  -1.3869  -33.6780
 T72  C18  C  CT     0   1.064  -17.9419  -1.6807  -35.1217
 T72  F5   F  F      0  -0.303  -17.3148  -0.6682  -35.7275
 T72  F4   F  F      0  -0.310  -19.0696  -1.9044  -35.8089
 T72  F3   F  F      0  -0.303  -17.1787  -2.7673  -35.2686
 T72  C16  C  CR16   0  -0.312  -18.4574  -0.0822  -33.2730
 T72  C14  C  CR6    0  -0.152  -18.7643   0.1692  -31.9405
 T72  C15  C  CT     0   1.064  -19.0124   1.5900  -31.5296
 T72  F2   F  F      0  -0.298  -19.2514   1.7140  -30.2233
 T72  F1   F  F      0  -0.310  -20.0620   2.1124  -32.1760
 T72  F    F  F      0  -0.311  -17.9600   2.3675  -31.8151
 T72  C13  C  CR16   0  -0.361  -18.8465  -0.8651  -31.0259
 T72  C4   C  CR5    0   0.122  -18.4578  -3.4466  -29.1472
 T72  N    N  N      0  -0.443  -18.7549  -4.7545  -28.8219
 T72  C5   C  CR6    0   0.004  -17.9560  -2.5201  -28.1313
 T72  C10  C  CR16   0  -0.296  -18.4493  -2.5930  -26.8279
 T72  C9   C  CR16   0  -0.240  -17.9769  -1.7328  -25.8483
 T72  C8   C  CR16   0  -0.259  -16.9996  -0.7946  -26.1541
 T72  C7   C  CR16   0  -0.235  -16.4921  -0.7266  -27.4452
 T72  C6   C  CR16   0  -0.320  -16.9625  -1.5862  -28.4261
 T72  H2   H  HCH2   0   0.227  -18.1974  -7.6054  -28.7351
 T72  H3   H  HCH2   0   0.234  -19.7943  -7.3011  -28.1158
 T72  H4   H  HCH2   0   0.265  -20.6020  -6.7256  -30.4166
 T72  H5   H  HCH2   0   0.260  -19.0274  -7.0757  -31.0735
 T72  H6   H  HCR6   0   0.284  -18.1103  -3.4463  -33.0880
 T72  H7   H  HCR6   0   0.295  -18.3977   0.7327  -33.9828
 T72  H8   H  HCR6   0   0.289  -19.1113  -0.6696  -29.9961
 T72  H9   H  HCR6   0   0.253  -19.2104  -3.3227  -26.5829
 T72  H10  H  HCR6   0   0.258  -18.3734  -1.7963  -24.8432
 T72  H11  H  HCR6   0   0.258  -16.6303  -0.1247  -25.3884
 T72  H12  H  HCR6   0   0.259  -15.7182  -0.0101  -27.6876
 T72  H13  H  HCR6   0   0.260  -16.5381  -1.5411  -29.4214

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
 T72  F4   C18  single    1.339  0.020  1.339
 T72  F5   C18  single    1.336  0.020  1.336
 T72  F3   C18  single    1.336  0.020  1.336
 T72  C18  C17  single    1.501  0.020  1.501
 T72  C17  C16  aromatic  1.385  0.020  1.385
 T72  C17  C19  aromatic  1.388  0.020  1.388
 T72  C16  C14  aromatic  1.390  0.020  1.390
 T72  C19  C12  aromatic  1.393  0.020  1.393
 T72  F    C15  single    1.339  0.020  1.339
 T72  C14  C15  single    1.500  0.020  1.500
 T72  C14  C13  aromatic  1.383  0.020  1.383
 T72  F1   C15  single    1.339  0.020  1.339
 T72  C15  F2   single    1.334  0.020  1.334
 T72  C12  C13  aromatic  1.396  0.020  1.396
 T72  C12  C11  single    1.454  0.020  1.454
 T72  O1   C11  aromatic  1.359  0.020  1.359
 T72  O1   C3   aromatic  1.340  0.020  1.340
 T72  C11  C4   aromatic  1.362  0.020  1.362
 T72  O2   C    deloc     1.247  0.020  1.247
 T72  C2   C3   single    1.484  0.020  1.484
 T72  C2   C1   single    1.520  0.020  1.520
 T72  C3   N    aromatic  1.289  0.020  1.289
 T72  C    C1   single    1.544  0.020  1.544
 T72  C    O    deloc     1.247  0.020  1.247
 T72  C4   N    aromatic  1.380  0.020  1.380
 T72  C4   C5   single    1.464  0.020  1.464
 T72  C6   C5   aromatic  1.395  0.020  1.395
 T72  C6   C7   aromatic  1.387  0.020  1.387
 T72  C5   C10  aromatic  1.396  0.020  1.396
 T72  C7   C8   aromatic  1.389  0.020  1.389
 T72  C10  C9   aromatic  1.387  0.020  1.387
 T72  C8   C9   aromatic  1.389  0.020  1.389
 T72  C1   H2   single    0.970  0.020  1.090
 T72  C1   H3   single    0.970  0.020  1.090
 T72  C2   H4   single    0.970  0.020  1.090
 T72  C2   H5   single    0.970  0.020  1.090
 T72  C19  H6   single    0.930  0.020  1.080
 T72  C16  H7   single    0.930  0.020  1.080
 T72  C13  H8   single    0.930  0.020  1.080
 T72  C10  H9   single    0.930  0.020  1.080
 T72  C9   H10  single    0.930  0.020  1.080
 T72  C8   H11  single    0.930  0.020  1.080
 T72  C7   H12  single    0.930  0.020  1.080
 T72  C6   H13  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
 T72  C1   C    O    115.55  3.000
 T72  O    C    O2   126.99  3.000
 T72  C1   C    O2   117.46  3.000
 T72  H3   C1   H2   105.33  3.000
 T72  H3   C1   C2   109.91  3.000
 T72  H2   C1   C2   110.08  3.000
 T72  H3   C1   C    108.26  3.000
 T72  H2   C1   C    108.79  3.000
 T72  C2   C1   C    114.09  3.000
 T72  H5   C2   H4   105.58  3.000
 T72  H5   C2   C3   108.32  3.000
 T72  H4   C2   C3   108.67  3.000
 T72  H5   C2   C1   110.44  3.000
 T72  H4   C2   C1   110.28  3.000
 T72  C3   C2   C1   113.23  3.000
 T72  N    C3   O1   112.63  3.000
 T72  N    C3   C2   129.57  3.000
 T72  O1   C3   C2   117.80  3.000
 T72  C11  O1   C3   106.40  3.000
 T72  C4   C11  C12  136.50  3.000
 T72  C4   C11  O1   106.76  3.000
 T72  C12  C11  O1   116.73  3.000
 T72  C13  C12  C19  119.11  3.000
 T72  C13  C12  C11  120.74  3.000
 T72  C19  C12  C11  120.14  3.000
 T72  H6   C19  C17  120.14  3.000
 T72  H6   C19  C12  119.56  3.000
 T72  C17  C19  C12  120.29  3.000
 T72  C16  C17  C18  119.81  3.000
 T72  C16  C17  C19  120.56  3.000
 T72  C18  C17  C19  119.60  3.000
 T72  F3   C18  F4   106.78  3.000
 T72  F3   C18  F5   107.36  3.000
 T72  F4   C18  F5   106.80  3.000
 T72  F3   C18  C17  111.98  3.000
 T72  F5   C18  C17  112.18  3.000
 T72  F4   C18  C17  111.41  3.000
 T72  H7   C16  C14  120.30  3.000
 T72  H7   C16  C17  120.56  3.000
 T72  C14  C16  C17  119.14  3.000
 T72  C13  C14  C15  121.16  3.000
 T72  C13  C14  C16  120.77  3.000
 T72  C15  C14  C16  118.06  3.000
 T72  F    C15  F1   106.66  3.000
 T72  F1   C15  F2   107.23  3.000
 T72  F    C15  F2   107.19  3.000
 T72  F2   C15  C14  112.71  3.000
 T72  F1   C15  C14  111.54  3.000
 T72  F    C15  C14  111.19  3.000
 T72  H8   C13  C14  120.61  3.000
 T72  H8   C13  C12  119.27  3.000
 T72  C14  C13  C12  120.12  3.000
 T72  C5   C4   N    120.67  3.000
 T72  C5   C4   C11  131.00  3.000
 T72  N    C4   C11  108.30  3.000
 T72  C4   N    C3   105.89  3.000
 T72  C6   C5   C10  118.95  3.000
 T72  C10  C5   C4   119.60  3.000
 T72  C6   C5   C4   121.41  3.000
 T72  H9   C10  C9   119.85  3.000
 T72  H9   C10  C5   119.68  3.000
 T72  C9   C10  C5   120.47  3.000
 T72  H10  C9   C8   120.13  3.000
 T72  H10  C9   C10  119.66  3.000
 T72  C8   C9   C10  120.21  3.000
 T72  H11  C8   C7   120.18  3.000
 T72  H11  C8   C9   120.16  3.000
 T72  C7   C8   C9   119.66  3.000
 T72  H12  C7   C6   119.64  3.000
 T72  H12  C7   C8   120.13  3.000
 T72  C6   C7   C8   120.22  3.000
 T72  H13  C6   C7   119.44  3.000
 T72  H13  C6   C5   120.08  3.000
 T72  C7   C6   C5   120.47  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
 T72  CONST_01  C12  C11  O1   C3    180.00   0.0  0
 T72  CONST_02  C4   C11  O1   C3      0.00   0.0  0
 T72  CONST_03  C11  C4   N    C3      0.00   0.0  0
 T72  CONST_04  C5   C4   N    C3    180.00   0.0  0
 T72  CONST_07  N    C4   C11  O1      0.00   0.0  0
 T72  CONST_08  C5   C4   C11  O1    180.00   0.0  0
 T72  CONST_09  C4   N    C3   O1      0.00   0.0  0
 T72  CONST_10  C17  C19  C12  C11   180.00   0.0  0
 T72  CONST_11  C14  C13  C12  C11   180.00   0.0  0
 T72  CONST_12  N    C3   O1   C11     0.00   0.0  0
 T72  CONST_15  C16  C17  C19  C12     0.00   0.0  0
 T72  CONST_16  C16  C14  C13  C12     0.00   0.0  0
 T72  CONST_17  N    C4   C11  C12   180.00   0.0  0
 T72  CONST_18  C5   C4   C11  C12     0.00   0.0  0
 T72  CONST_19  C14  C16  C17  C19     0.00   0.0  0
 T72  CONST_20  C14  C13  C12  C19     0.00   0.0  0
 T72  CONST_22  C13  C14  C16  C17     0.00   0.0  0
 T72  CONST_23  C13  C12  C19  C17     0.00   0.0  0
 T72  CONST_25  C7   C6   C5   C4    180.00   0.0  0
 T72  CONST_26  C9   C10  C5   C4    180.00   0.0  0
 T72  CONST_29  C8   C7   C6   C5      0.00   0.0  0
 T72  CONST_30  C8   C9   C10  C5      0.00   0.0  0
 T72  CONST_31  C7   C6   C5   C10     0.00   0.0  0
 T72  CONST_32  C7   C8   C9   C10     0.00   0.0  0
 T72  CONST_33  C6   C5   C10  C9      0.00   0.0  0
 T72  CONST_34  C6   C7   C8   C9      0.00   0.0  0
 T72  CONST_35  C11  O1   C3   C2    180.00   0.0  0
 T72  CONST_36  C4   N    C3   C2    180.00   0.0  0
 T72  CONST_37  C18  C17  C19  C12   180.00   0.0  0
 T72  CONST_38  C15  C14  C13  C12   180.00   0.0  0
 T72  CONST_39  C15  C14  C16  C17   180.00   0.0  0
 T72  CONST_40  C14  C16  C17  C18   180.00   0.0  0
 T72  CONST_41  H6   C19  C12  C11     0.00   0.0  0
 T72  CONST_42  H8   C13  C12  C11     0.00   0.0  0
 T72  CONST_43  H7   C16  C17  C19   180.00   0.0  0
 T72  CONST_44  H13  C6   C5   C4      0.00   0.0  0
 T72  CONST_45  H9   C10  C5   C4      0.00   0.0  0
 T72  CONST_46  H12  C7   C6   C5    180.00   0.0  0
 T72  CONST_47  H10  C9   C10  C5    180.00   0.0  0
 T72  CONST_48  H11  C8   C9   C10   180.00   0.0  0
 T72  Var_01    O1   C3   C2   C1    168.07  30.0  2
 T72  Var_02    F4   C18  C17  C19    89.05  30.0  3
 T72  Var_03    F    C15  C14  C16   -57.43  30.0  2
 T72  Var_04    C3   C2   C1   C    -178.09  30.0  2
 T72  Var_05    C2   C1   C    O2     -9.90  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
 T72  plan-1  C2   0.020
 T72  plan-1  C3   0.020
 T72  plan-1  O1   0.020
 T72  plan-1  C11  0.020
 T72  plan-1  C12  0.020
 T72  plan-1  C4   0.020
 T72  plan-1  N    0.020
 T72  plan-1  C5   0.020
 T72  plan-2  C11  0.020
 T72  plan-2  C12  0.020
 T72  plan-2  C19  0.020
 T72  plan-2  C17  0.020
 T72  plan-2  C18  0.020
 T72  plan-2  C16  0.020
 T72  plan-2  C14  0.020
 T72  plan-2  C15  0.020
 T72  plan-2  C13  0.020
 T72  plan-2  H6   0.020
 T72  plan-2  H7   0.020
 T72  plan-2  H8   0.020
 T72  plan-3  C4   0.020
 T72  plan-3  C5   0.020
 T72  plan-3  C10  0.020
 T72  plan-3  C9   0.020
 T72  plan-3  C8   0.020
 T72  plan-3  C7   0.020
 T72  plan-3  C6   0.020
 T72  plan-3  H9   0.020
 T72  plan-3  H10  0.020
 T72  plan-3  H11  0.020
 T72  plan-3  H12  0.020
 T72  plan-3  H13  0.020
 T72  plan-4  O2   0.020
 T72  plan-4  C    0.020
 T72  plan-4  O    0.020
 T72  plan-4  C1   0.020

