# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 15:51:52 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4)cc1
#
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
 ULT  ULT  '4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid'  ligand  45  32  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ULT
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
 ULT  C1   C   C      0   0.390   3.0499  -42.7225  -19.4881
 ULT  C2   C   CR6    0  -0.118   2.0071  -43.1338  -18.4577
 ULT  C3   C   CR16   0  -0.279   1.5186  -42.2241  -17.5280
 ULT  C4   C   CR16   0  -0.363   0.5728  -42.5827  -16.5747
 ULT  C5   C   CR6    0   0.378   0.0955  -43.8901  -16.5368
 ULT  C6   C   CH2    0  -0.331  -1.2409  -43.4652  -14.6189
 ULT  C7   C   CR5    0  -0.175  -2.1043  -44.2234  -13.6816
 ULT  C8   C   CR5    0   0.167  -3.5019  -44.0967  -13.4857
 ULT  O1   O   OC    -1  -0.591   3.4543  -41.5447  -19.4290
 ULT  O2   O   O      0  -0.591   3.4118  -43.5982  -20.2986
 ULT  O3   O   O2     0  -0.472  -0.8133  -44.3461  -15.6454
 ULT  C9   C   CR6    0   0.189  -4.4110  -43.1427  -14.1497
 ULT  C10  C   CR6    0  -0.111  -4.3084  -41.7884  -13.8403
 ULT  CL1  CL  CL     0  -0.092  -3.1547  -41.2638  -12.6659
 ULT  C11  C   CR16   0  -0.184  -5.1180  -40.8351  -14.4370
 ULT  C12  C   CR16   0  -0.251  -6.0617  -41.2391  -15.3623
 ULT  C13  C   CR16   0  -0.274  -6.1955  -42.5803  -15.6850
 ULT  C14  C   CR6    0  -0.256  -5.3752  -43.5268  -15.0887
 ULT  C15  C   CT     0   1.067  -5.5666  -44.9772  -15.4381
 ULT  F1   F   F      0  -0.299  -6.3029  -45.1298  -16.5414
 ULT  F2   F   F      0  -0.310  -6.1950  -45.6371  -14.4580
 ULT  F3   F   F      0  -0.308  -4.4087  -45.6058  -15.6596
 ULT  N1   N   N      0  -0.151  -3.9376  -44.9005  -12.5614
 ULT  O4   O   O      0  -0.354  -2.8457  -45.5869  -12.1267
 ULT  C16  C   CR5    0   0.485  -1.7483  -45.1826  -12.7759
 ULT  C17  C   CR5    0  -0.098  -0.4963  -45.7760  -12.3926
 ULT  C18  C   CR15   0  -0.448   0.7808  -45.5999  -13.0036
 ULT  C19  C   CR15   0  -0.017   1.6771  -46.3246  -12.2692
 ULT  N2   N   NR15   0  -0.574   0.9999  -46.9261  -11.2517
 ULT  C20  C   CR15   0  -0.034  -0.3091  -46.6116  -11.3052
 ULT  C21  C   CR16   0  -0.336   0.5720  -44.8178  -17.4646
 ULT  C22  C   CR16   0  -0.275   1.5100  -44.4367  -18.4065
 ULT  H1   H   HCR6   0   0.242   1.8826  -41.2051  -17.5427
 ULT  H2   H   HCR6   0   0.274   0.2249  -41.8317  -15.8784
 ULT  H3   H   HCH2   0   0.248  -0.3784  -43.0508  -14.0850
 ULT  H4   H   HCH2   0   0.253  -1.7954  -42.6218  -15.0437
 ULT  H6   H   HCR6   0   0.296  -5.0119  -39.7912  -14.1759
 ULT  H7   H   HCR6   0   0.285  -6.7002  -40.5051  -15.8339
 ULT  H8   H   HCR6   0   0.284  -6.9443  -42.8718  -16.4070
 ULT  H9   H   HCR5   0   0.254   1.0190  -45.0231  -13.8809
 ULT  H10  H   HCR5   0   0.282   2.7380  -46.4612  -12.3958
 ULT  H11  H   HNR5   0   0.420   1.4156  -47.5243  -10.5558
 ULT  H12  H   HCR5   0   0.287  -1.0078  -46.9858  -10.5754
 ULT  H13  H   HCR6   0   0.252   0.2032  -45.8361  -17.4352
 ULT  H14  H   HCR6   0   0.239   1.8697  -45.1706  -19.1155

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
 ULT  O2   C1   deloc     1.247  0.020  1.247
 ULT  O1   C1   deloc     1.247  0.020  1.247
 ULT  C1   C2   single    1.523  0.020  1.523
 ULT  C2   C22  aromatic  1.395  0.020  1.395
 ULT  C2   C3   aromatic  1.389  0.020  1.389
 ULT  C22  C21  aromatic  1.383  0.020  1.383
 ULT  C3   C4   aromatic  1.390  0.020  1.390
 ULT  C21  C5   aromatic  1.396  0.020  1.396
 ULT  C4   C5   aromatic  1.392  0.020  1.392
 ULT  C5   O3   single    1.352  0.020  1.352
 ULT  F1   C15  single    1.335  0.020  1.335
 ULT  O3   C6   single    1.419  0.020  1.419
 ULT  C13  C12  aromatic  1.386  0.020  1.386
 ULT  C13  C14  aromatic  1.387  0.020  1.387
 ULT  C12  C11  aromatic  1.382  0.020  1.382
 ULT  F3   C15  single    1.336  0.020  1.336
 ULT  C15  C14  single    1.504  0.020  1.504
 ULT  C15  F2   single    1.338  0.020  1.338
 ULT  C14  C9   aromatic  1.400  0.020  1.400
 ULT  C6   C7   single    1.483  0.020  1.483
 ULT  C11  C10  aromatic  1.386  0.020  1.386
 ULT  C9   C10  aromatic  1.393  0.020  1.393
 ULT  C9   C8   single    1.476  0.020  1.476
 ULT  C10  CL1  single    1.728  0.020  1.728
 ULT  C7   C8   aromatic  1.417  0.020  1.417
 ULT  C7   C16  aromatic  1.366  0.020  1.366
 ULT  C8   N1   aromatic  1.300  0.020  1.300
 ULT  C18  C19  aromatic  1.367  0.020  1.367
 ULT  C18  C17  aromatic  1.427  0.020  1.427
 ULT  C16  C17  single    1.438  0.020  1.438
 ULT  C16  O4   aromatic  1.338  0.020  1.338
 ULT  N1   O4   aromatic  1.361  0.020  1.361
 ULT  C19  N2   aromatic  1.362  0.020  1.362
 ULT  C17  C20  aromatic  1.384  0.020  1.384
 ULT  N2   C20  aromatic  1.347  0.020  1.347
 ULT  C3   H1   single    0.930  0.020  1.080
 ULT  C4   H2   single    0.930  0.020  1.080
 ULT  C6   H3   single    0.970  0.020  1.090
 ULT  C6   H4   single    0.970  0.020  1.090
 ULT  C11  H6   single    0.930  0.020  1.080
 ULT  C12  H7   single    0.930  0.020  1.080
 ULT  C13  H8   single    0.930  0.020  1.080
 ULT  C18  H9   single    0.930  0.020  1.080
 ULT  C19  H10  single    0.930  0.020  1.080
 ULT  N2   H11  single    0.860  0.020  1.020
 ULT  C20  H12  single    0.930  0.020  1.080
 ULT  C21  H13  single    0.930  0.020  1.080
 ULT  C22  H14  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
 ULT  O2   C1   O1   126.88  3.000
 ULT  O1   C1   C2   116.44  3.000
 ULT  O2   C1   C2   116.68  3.000
 ULT  C22  C2   C3   117.49  3.000
 ULT  C3   C2   C1   121.11  3.000
 ULT  C22  C2   C1   121.40  3.000
 ULT  H1   C3   C4   118.76  3.000
 ULT  H1   C3   C2   119.29  3.000
 ULT  C4   C3   C2   121.95  3.000
 ULT  H2   C4   C5   121.61  3.000
 ULT  H2   C4   C3   118.77  3.000
 ULT  C5   C4   C3   119.62  3.000
 ULT  C21  C5   O3   116.32  3.000
 ULT  O3   C5   C4   124.41  3.000
 ULT  C21  C5   C4   119.27  3.000
 ULT  H4   C6   H3   107.24  3.000
 ULT  H4   C6   O3   110.49  3.000
 ULT  H3   C6   O3   110.49  3.000
 ULT  H4   C6   C7   110.13  3.000
 ULT  H3   C6   C7   110.10  3.000
 ULT  O3   C6   C7   108.38  3.000
 ULT  C16  C7   C8   103.19  3.000
 ULT  C16  C7   C6   128.77  3.000
 ULT  C8   C7   C6   128.02  3.000
 ULT  N1   C8   C9   120.87  3.000
 ULT  N1   C8   C7   111.93  3.000
 ULT  C9   C8   C7   127.11  3.000
 ULT  C6   O3   C5   118.04  3.000
 ULT  C14  C9   C10  117.81  3.000
 ULT  C10  C9   C8   118.90  3.000
 ULT  C14  C9   C8   123.29  3.000
 ULT  C11  C10  CL1  118.29  3.000
 ULT  CL1  C10  C9   119.69  3.000
 ULT  C11  C10  C9   122.01  3.000
 ULT  H6   C11  C12  120.72  3.000
 ULT  H6   C11  C10  120.19  3.000
 ULT  C12  C11  C10  119.09  3.000
 ULT  H7   C12  C13  119.89  3.000
 ULT  H7   C12  C11  119.80  3.000
 ULT  C13  C12  C11  120.31  3.000
 ULT  H8   C13  C14  120.87  3.000
 ULT  H8   C13  C12  118.92  3.000
 ULT  C14  C13  C12  120.20  3.000
 ULT  C15  C14  C13  118.87  3.000
 ULT  C15  C14  C9   120.54  3.000
 ULT  C13  C14  C9   120.57  3.000
 ULT  F3   C15  F2   107.24  3.000
 ULT  F2   C15  F1   106.84  3.000
 ULT  F3   C15  F1   106.69  3.000
 ULT  F2   C15  C14  111.42  3.000
 ULT  F3   C15  C14  112.45  3.000
 ULT  F1   C15  C14  111.86  3.000
 ULT  O4   N1   C8   105.67  3.000
 ULT  C16  O4   N1   110.53  3.000
 ULT  C17  C16  O4   117.41  3.000
 ULT  O4   C16  C7   108.67  3.000
 ULT  C17  C16  C7   133.90  3.000
 ULT  C20  C17  C18  106.86  3.000
 ULT  C20  C17  C16  125.20  3.000
 ULT  C18  C17  C16  127.91  3.000
 ULT  H9   C18  C19  125.23  3.000
 ULT  H9   C18  C17  127.82  3.000
 ULT  C19  C18  C17  106.94  3.000
 ULT  H10  C19  N2   121.43  3.000
 ULT  H10  C19  C18  130.55  3.000
 ULT  N2   C19  C18  108.03  3.000
 ULT  H11  N2   C20  124.54  3.000
 ULT  H11  N2   C19  124.96  3.000
 ULT  C20  N2   C19  110.50  3.000
 ULT  H12  C20  N2   121.47  3.000
 ULT  H12  C20  C17  130.85  3.000
 ULT  N2   C20  C17  107.67  3.000
 ULT  H13  C21  C22  120.55  3.000
 ULT  H13  C21  C5   119.37  3.000
 ULT  C22  C21  C5   120.07  3.000
 ULT  H14  C22  C21  119.01  3.000
 ULT  H14  C22  C2   119.40  3.000
 ULT  C21  C22  C2   121.60  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
 ULT  CONST_01  C5   C21  C22  C2      0.00   0.0  0
 ULT  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 ULT  CONST_03  C21  C22  C2   C3      0.00   0.0  0
 ULT  CONST_04  C21  C5   C4   C3      0.00   0.0  0
 ULT  CONST_05  C22  C2   C3   C4      0.00   0.0  0
 ULT  CONST_06  C22  C21  C5   C4      0.00   0.0  0
 ULT  CONST_09  O4   N1   C8   C7      0.00   0.0  0
 ULT  CONST_10  C18  C17  C16  C7      0.00   0.0  0
 ULT  CONST_11  C20  C17  C16  C7    180.00   0.0  0
 ULT  CONST_12  N1   O4   C16  C7      0.00   0.0  0
 ULT  CONST_13  C13  C14  C9   C8    180.00   0.0  0
 ULT  CONST_14  C11  C10  C9   C8    180.00   0.0  0
 ULT  CONST_15  C17  C16  C7   C8    180.00   0.0  0
 ULT  CONST_16  O4   C16  C7   C8      0.00   0.0  0
 ULT  CONST_17  C16  O4   N1   C8      0.00   0.0  0
 ULT  CONST_18  C12  C13  C14  C9      0.00   0.0  0
 ULT  CONST_19  C12  C11  C10  C9      0.00   0.0  0
 ULT  CONST_20  C16  C7   C8   C9    180.00   0.0  0
 ULT  CONST_21  O4   N1   C8   C9    180.00   0.0  0
 ULT  CONST_22  C13  C12  C11  C10     0.00   0.0  0
 ULT  CONST_23  C13  C14  C9   C10     0.00   0.0  0
 ULT  CONST_25  C14  C13  C12  C11     0.00   0.0  0
 ULT  CONST_26  C14  C9   C10  C11     0.00   0.0  0
 ULT  CONST_28  C16  C7   C8   N1      0.00   0.0  0
 ULT  CONST_29  C17  C16  O4   N1    180.00   0.0  0
 ULT  CONST_30  C18  C17  C16  O4    180.00   0.0  0
 ULT  CONST_31  C20  C17  C16  O4      0.00   0.0  0
 ULT  CONST_32  C19  C18  C17  C16   180.00   0.0  0
 ULT  CONST_33  N2   C20  C17  C16   180.00   0.0  0
 ULT  CONST_34  N2   C19  C18  C17     0.00   0.0  0
 ULT  CONST_35  C19  N2   C20  C17     0.00   0.0  0
 ULT  CONST_36  C20  N2   C19  C18     0.00   0.0  0
 ULT  CONST_37  N2   C20  C17  C18     0.00   0.0  0
 ULT  CONST_38  C20  C17  C18  C19     0.00   0.0  0
 ULT  CONST_39  C21  C22  C2   C1    180.00   0.0  0
 ULT  CONST_40  C4   C3   C2   C1    180.00   0.0  0
 ULT  CONST_41  O3   C5   C4   C3    180.00   0.0  0
 ULT  CONST_42  C9   C8   C7   C6      0.00   0.0  0
 ULT  CONST_43  N1   C8   C7   C6    180.00   0.0  0
 ULT  CONST_44  C17  C16  C7   C6      0.00   0.0  0
 ULT  CONST_45  O4   C16  C7   C6    180.00   0.0  0
 ULT  CONST_46  C15  C14  C9   C8      0.00   0.0  0
 ULT  CONST_47  CL1  C10  C9   C8      0.00   0.0  0
 ULT  CONST_48  C22  C21  C5   O3    180.00   0.0  0
 ULT  CONST_49  C15  C14  C9   C10   180.00   0.0  0
 ULT  CONST_50  C12  C11  C10  CL1   180.00   0.0  0
 ULT  CONST_51  C14  C9   C10  CL1   180.00   0.0  0
 ULT  CONST_52  C15  C14  C13  C12   180.00   0.0  0
 ULT  CONST_53  H13  C21  C22  C2    180.00   0.0  0
 ULT  CONST_54  H2   C4   C3   C2    180.00   0.0  0
 ULT  CONST_55  H14  C22  C2   C3    180.00   0.0  0
 ULT  CONST_56  H1   C3   C4   C5    180.00   0.0  0
 ULT  CONST_57  H8   C13  C14  C9    180.00   0.0  0
 ULT  CONST_58  H6   C11  C10  C9    180.00   0.0  0
 ULT  CONST_59  H7   C12  C11  C10   180.00   0.0  0
 ULT  CONST_60  H9   C18  C17  C16     0.00   0.0  0
 ULT  CONST_61  H12  C20  C17  C16     0.00   0.0  0
 ULT  CONST_62  H10  C19  C18  C17   180.00   0.0  0
 ULT  CONST_63  H11  N2   C20  C17   180.00   0.0  0
 ULT  Var_01    O2   C1   C2   C3   -178.70  30.0  3
 ULT  Var_02    C7   C6   O3   C5   -173.51  30.0  3
 ULT  Var_03    C21  C5   O3   C6    174.98  30.0  2
 ULT  Var_04    O3   C6   C7   C8   -110.24  30.0  3
 ULT  Var_05    F1   C15  C14  C9   -166.26  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
 ULT  plan-1  C6   0.020
 ULT  plan-1  C7   0.020
 ULT  plan-1  C8   0.020
 ULT  plan-1  C9   0.020
 ULT  plan-1  N1   0.020
 ULT  plan-1  O4   0.020
 ULT  plan-1  C16  0.020
 ULT  plan-1  C17  0.020
 ULT  plan-2  C16  0.020
 ULT  plan-2  C17  0.020
 ULT  plan-2  C18  0.020
 ULT  plan-2  C19  0.020
 ULT  plan-2  N2   0.020
 ULT  plan-2  C20  0.020
 ULT  plan-2  H9   0.020
 ULT  plan-2  H10  0.020
 ULT  plan-2  H11  0.020
 ULT  plan-2  H12  0.020
 ULT  plan-3  C1   0.020
 ULT  plan-3  C2   0.020
 ULT  plan-3  C3   0.020
 ULT  plan-3  C4   0.020
 ULT  plan-3  C5   0.020
 ULT  plan-3  O3   0.020
 ULT  plan-3  C21  0.020
 ULT  plan-3  C22  0.020
 ULT  plan-3  H1   0.020
 ULT  plan-3  H2   0.020
 ULT  plan-3  H13  0.020
 ULT  plan-3  H14  0.020
 ULT  plan-4  C8   0.020
 ULT  plan-4  C9   0.020
 ULT  plan-4  C10  0.020
 ULT  plan-4  CL1  0.020
 ULT  plan-4  C11  0.020
 ULT  plan-4  C12  0.020
 ULT  plan-4  C13  0.020
 ULT  plan-4  C14  0.020
 ULT  plan-4  C15  0.020
 ULT  plan-4  H6   0.020
 ULT  plan-4  H7   0.020
 ULT  plan-4  H8   0.020
 ULT  plan-5  C1   0.020
 ULT  plan-5  C2   0.020
 ULT  plan-5  O1   0.020
 ULT  plan-5  O2   0.020

