# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 04:19:48 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2cc(O)cc(CN3CCC(F)(F)CC3)c2
#
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
 E5W  E5W  3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol  ligand  43  23  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E5W
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
 E5W  C4   C  CH3   0  -0.749  -2.8441  -1.8955   1.8384
 E5W  C14  C  CH2   0  -0.557   3.6979  -1.7677   1.2685
 E5W  C5   C  CH3   0  -0.763  -3.7433   0.0730  -2.7792
 E5W  C6   C  CR6   0   0.090  -2.0404   0.6432  -0.0309
 E5W  C11  C  CR16  0  -0.429  -2.4355   1.9546  -0.2865
 E5W  C7   C  CR16  0  -0.381  -0.7898   0.3970   0.5327
 E5W  C8   C  CR6   0   0.114   0.0664   1.4496   0.8339
 E5W  C9   C  CR16  0  -0.459  -0.3264   2.7537   0.5629
 E5W  C10  C  CR6   0   0.398  -1.5763   3.0084   0.0045
 E5W  C12  C  CH2   0  -0.318   1.4027   1.1837   1.4805
 E5W  C13  C  CH2   0  -0.297   3.1529  -0.4371   1.7724
 E5W  N1   N  N     0  -0.182  -4.1322  -2.3620  -0.1634
 E5W  N2   N  NT    0  -0.419   2.0575   0.0149   0.9357
 E5W  C3   C  CR5   0   0.249  -3.2924  -1.5852   0.4548
 E5W  O1   O  O     0  -0.346  -4.3477  -1.8004  -1.3889
 E5W  C1   C  CR5   0   0.420  -3.6406  -0.6748  -1.5056
 E5W  C2   C  CR5   0  -0.187  -2.9363  -0.4681  -0.3600
 E5W  O2   O  OH1   0  -0.634  -2.0027   4.2567  -0.2724
 E5W  C15  C  CT    0   0.738   4.0980  -1.6606  -0.1820
 E5W  C16  C  CH2   0  -0.554   2.9982  -1.0831  -1.0374
 E5W  C17  C  CH2   0  -0.299   2.4860   0.2185  -0.4356
 E5W  F1   F  F     0  -0.353   4.4821  -2.8870  -0.6603
 E5W  F2   F  F     0  -0.358   5.2199  -0.8714  -0.2887
 E5W  H1   H  HCH3  0   0.260  -1.8008  -2.2106   1.8521
 E5W  H2   H  HCH3  0   0.258  -2.9247  -1.0153   2.4752
 E5W  H3   H  HCH3  0   0.264  -3.4448  -2.6942   2.2688
 E5W  H5   H  HCH2  0   0.255   2.9216  -2.5312   1.3560
 E5W  H6   H  HCH3  0   0.273  -3.7075  -0.6003  -3.6354
 E5W  H7   H  HCH3  0   0.272  -4.6781   0.6337  -2.8336
 E5W  H8   H  HCH3  0   0.265  -2.9230   0.7825  -2.8660
 E5W  H9   H  HCR6  0   0.259  -3.4159   2.1666  -0.6957
 E5W  H10  H  HCR6  0   0.239  -0.4599  -0.6177   0.7133
 E5W  H11  H  HCR6  0   0.265   0.3469   3.5766   0.7824
 E5W  H12  H  HCH2  0   0.217   2.0321   2.0866   1.4114
 E5W  H13  H  HCH2  0   0.259   1.2403   1.0097   2.5487
 E5W  H14  H  HCH2  0   0.252   2.7854  -0.5717   2.7914
 E5W  H15  H  HCH2  0   0.206   3.9655   0.3063   1.8277
 E5W  H17  H  HOH1  0   0.475  -1.3310   4.9031  -0.0282
 E5W  H18  H  HCH2  0   0.267   3.3552  -0.9169  -2.0561
 E5W  H19  H  HCH2  0   0.255   2.1801  -1.8052  -1.0828
 E5W  H20  H  HCH2  0   0.256   1.6388   0.5658  -1.0289
 E5W  H21  H  HCH2  0   0.210   3.2607   1.0009  -0.5088
 E5W  H4   H  HCH2  0   0.268   4.5486  -2.0851   1.8759

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
 E5W  F1   C15  single    1.371  0.020  1.371
 E5W  C16  C15  single    1.508  0.020  1.508
 E5W  C16  C17  single    1.523  0.020  1.523
 E5W  F2   C15  single    1.376  0.020  1.376
 E5W  C15  C14  single    1.508  0.020  1.508
 E5W  C17  N2   single    1.451  0.020  1.451
 E5W  C14  C13  single    1.524  0.020  1.524
 E5W  N2   C13  single    1.451  0.020  1.451
 E5W  N2   C12  single    1.446  0.020  1.446
 E5W  C12  C8   single    1.508  0.020  1.508
 E5W  C8   C7   aromatic  1.390  0.020  1.390
 E5W  C8   C9   aromatic  1.389  0.020  1.389
 E5W  C7   C6   aromatic  1.394  0.020  1.394
 E5W  C5   C1   single    1.480  0.020  1.480
 E5W  C1   O1   aromatic  1.334  0.020  1.334
 E5W  C1   C2   aromatic  1.361  0.020  1.361
 E5W  C9   C10  aromatic  1.392  0.020  1.392
 E5W  O1   N1   aromatic  1.365  0.020  1.365
 E5W  C6   C2   single    1.465  0.020  1.465
 E5W  C6   C11  aromatic  1.393  0.020  1.393
 E5W  C2   C3   aromatic  1.428  0.020  1.428
 E5W  N1   C3   aromatic  1.300  0.020  1.300
 E5W  C3   C4   single    1.487  0.020  1.487
 E5W  C10  C11  aromatic  1.390  0.020  1.390
 E5W  C10  O2   single    1.348  0.020  1.348
 E5W  C4   H1   single    0.970  0.020  1.090
 E5W  C4   H2   single    0.970  0.020  1.090
 E5W  C4   H3   single    0.970  0.020  1.090
 E5W  C14  H4   single    0.970  0.020  1.090
 E5W  C14  H5   single    0.970  0.020  1.090
 E5W  C5   H6   single    0.970  0.020  1.090
 E5W  C5   H7   single    0.970  0.020  1.090
 E5W  C5   H8   single    0.970  0.020  1.090
 E5W  C11  H9   single    0.930  0.020  1.080
 E5W  C7   H10  single    0.930  0.020  1.080
 E5W  C9   H11  single    0.930  0.020  1.080
 E5W  C12  H12  single    0.970  0.020  1.090
 E5W  C12  H13  single    0.970  0.020  1.090
 E5W  C13  H14  single    0.970  0.020  1.090
 E5W  C13  H15  single    0.970  0.020  1.090
 E5W  O2   H17  single    0.850  0.020  0.980
 E5W  C16  H18  single    0.970  0.020  1.090
 E5W  C16  H19  single    0.970  0.020  1.090
 E5W  C17  H20  single    0.970  0.020  1.090
 E5W  C17  H21  single    0.970  0.020  1.090

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
 E5W  H3   C4   H2   108.72  3.000
 E5W  H3   C4   H1   108.14  3.000
 E5W  H2   C4   H1   107.28  3.000
 E5W  H3   C4   C3   110.77  3.000
 E5W  H2   C4   C3   110.66  3.000
 E5W  H1   C4   C3   111.14  3.000
 E5W  H5   C14  H4   107.81  3.000
 E5W  H5   C14  C15  108.37  3.000
 E5W  H4   C14  C15  110.41  3.000
 E5W  H5   C14  C13  109.25  3.000
 E5W  H4   C14  C13  110.39  3.000
 E5W  C15  C14  C13  110.54  3.000
 E5W  H8   C5   H7   107.87  3.000
 E5W  H8   C5   H6   108.39  3.000
 E5W  H7   C5   H6   107.84  3.000
 E5W  H8   C5   C1   110.23  3.000
 E5W  H7   C5   C1   111.21  3.000
 E5W  H6   C5   C1   111.19  3.000
 E5W  C2   C6   C7   120.37  3.000
 E5W  C2   C6   C11  119.96  3.000
 E5W  C7   C6   C11  119.67  3.000
 E5W  H9   C11  C10  119.33  3.000
 E5W  H9   C11  C6   120.68  3.000
 E5W  C10  C11  C6   119.98  3.000
 E5W  H10  C7   C8   119.09  3.000
 E5W  H10  C7   C6   120.44  3.000
 E5W  C8   C7   C6   120.44  3.000
 E5W  C12  C8   C9   119.99  3.000
 E5W  C9   C8   C7   119.65  3.000
 E5W  C12  C8   C7   120.34  3.000
 E5W  H11  C9   C10  119.94  3.000
 E5W  H11  C9   C8   119.80  3.000
 E5W  C10  C9   C8   120.26  3.000
 E5W  O2   C10  C9   122.39  3.000
 E5W  O2   C10  C11  117.61  3.000
 E5W  C9   C10  C11  120.00  3.000
 E5W  H13  C12  H12  106.02  3.000
 E5W  H13  C12  N2   107.84  3.000
 E5W  H12  C12  N2   112.31  3.000
 E5W  H13  C12  C8   108.37  3.000
 E5W  H12  C12  C8   109.54  3.000
 E5W  N2   C12  C8   112.47  3.000
 E5W  H15  C13  H14  106.52  3.000
 E5W  H15  C13  N2   112.04  3.000
 E5W  H14  C13  N2   108.82  3.000
 E5W  H15  C13  C14  109.99  3.000
 E5W  H14  C13  C14  108.75  3.000
 E5W  N2   C13  C14  110.58  3.000
 E5W  O1   N1   C3   106.44  3.000
 E5W  C17  N2   C13  111.46  3.000
 E5W  C13  N2   C12  112.12  3.000
 E5W  C17  N2   C12  112.10  3.000
 E5W  C2   C3   N1   110.92  3.000
 E5W  N1   C3   C4   120.82  3.000
 E5W  C2   C3   C4   128.24  3.000
 E5W  C1   O1   N1   109.99  3.000
 E5W  C2   C1   O1   109.20  3.000
 E5W  C2   C1   C5   133.12  3.000
 E5W  O1   C1   C5   117.68  3.000
 E5W  C1   C2   C3   103.45  3.000
 E5W  C3   C2   C6   128.16  3.000
 E5W  C1   C2   C6   128.38  3.000
 E5W  H17  O2   C10  110.41  3.000
 E5W  F2   C15  F1   104.93  3.000
 E5W  F2   C15  C16  109.33  3.000
 E5W  F1   C15  C16  110.42  3.000
 E5W  F2   C15  C14  109.37  3.000
 E5W  C16  C15  C14  112.28  3.000
 E5W  F1   C15  C14  110.25  3.000
 E5W  H19  C16  H18  107.86  3.000
 E5W  H19  C16  C17  109.24  3.000
 E5W  H18  C16  C17  110.40  3.000
 E5W  H19  C16  C15  108.46  3.000
 E5W  H18  C16  C15  110.42  3.000
 E5W  C17  C16  C15  110.39  3.000
 E5W  H21  C17  H20  106.46  3.000
 E5W  H21  C17  C16  110.10  3.000
 E5W  H20  C17  C16  108.56  3.000
 E5W  H21  C17  N2   111.68  3.000
 E5W  H20  C17  N2   109.23  3.000
 E5W  C16  C17  N2   110.67  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
 E5W  CONST_01  C9   C8   C7   C6     0.00   0.0  0
 E5W  CONST_02  O1   C1   C2   C6   180.00   0.0  0
 E5W  CONST_03  N1   C3   C2   C6   180.00   0.0  0
 E5W  CONST_04  C9   C10  C11  C6     0.00   0.0  0
 E5W  CONST_05  C8   C7   C6   C11    0.00   0.0  0
 E5W  CONST_08  C8   C9   C10  C11    0.00   0.0  0
 E5W  CONST_09  C10  C9   C8   C7     0.00   0.0  0
 E5W  CONST_12  C10  C11  C6   C7     0.00   0.0  0
 E5W  CONST_13  C2   C6   C7   C8   180.00   0.0  0
 E5W  CONST_14  C2   C6   C11  C10  180.00   0.0  0
 E5W  CONST_15  C2   C1   O1   N1     0.00   0.0  0
 E5W  CONST_16  C1   C2   C3   N1     0.00   0.0  0
 E5W  CONST_17  O1   C1   C2   C3     0.00   0.0  0
 E5W  CONST_18  C1   O1   N1   C3     0.00   0.0  0
 E5W  CONST_19  C2   C3   N1   O1     0.00   0.0  0
 E5W  CONST_20  C1   C2   C3   C4   180.00   0.0  0
 E5W  CONST_21  C6   C2   C3   C4     0.00   0.0  0
 E5W  CONST_22  O1   N1   C3   C4   180.00   0.0  0
 E5W  CONST_23  N1   O1   C1   C5   180.00   0.0  0
 E5W  CONST_24  C6   C2   C1   C5     0.00   0.0  0
 E5W  CONST_25  C3   C2   C1   C5   180.00   0.0  0
 E5W  CONST_26  C12  C8   C7   C6   180.00   0.0  0
 E5W  CONST_27  O2   C10  C11  C6   180.00   0.0  0
 E5W  CONST_28  O2   C10  C9   C8   180.00   0.0  0
 E5W  CONST_29  C12  C8   C9   C10  180.00   0.0  0
 E5W  CONST_30  H10  C7   C6   C11  180.00   0.0  0
 E5W  CONST_31  H11  C9   C10  C11  180.00   0.0  0
 E5W  CONST_32  H9   C11  C6   C7   180.00   0.0  0
 E5W  Var_01    C17  C16  C15  C14   51.44  30.0  1
 E5W  Var_02    C17  N2   C13  C14  -60.86  30.0  1
 E5W  Var_03    C16  C15  C14  C13  -51.39  30.0  1
 E5W  Var_04    C16  C17  N2   C13   61.05  30.0  1
 E5W  Var_05    C15  C16  C17  N2   -55.45  30.0  1
 E5W  Var_06    C15  C14  C13  N2    55.24  30.0  1
 E5W  Var_07    N2   C12  C8   C7    40.35  30.0  3
 E5W  Var_08    H1   C4   C3   N1   109.46  30.0  2
 E5W  Var_09    H6   C5   C1   O1   -43.09  30.0  2

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
 E5W  plan-1  C4   0.020
 E5W  plan-1  C5   0.020
 E5W  plan-1  C6   0.020
 E5W  plan-1  N1   0.020
 E5W  plan-1  C3   0.020
 E5W  plan-1  O1   0.020
 E5W  plan-1  C1   0.020
 E5W  plan-1  C2   0.020
 E5W  plan-2  C6   0.020
 E5W  plan-2  C11  0.020
 E5W  plan-2  C7   0.020
 E5W  plan-2  C8   0.020
 E5W  plan-2  C9   0.020
 E5W  plan-2  C10  0.020
 E5W  plan-2  C12  0.020
 E5W  plan-2  C2   0.020
 E5W  plan-2  O2   0.020
 E5W  plan-2  H9   0.020
 E5W  plan-2  H10  0.020
 E5W  plan-2  H11  0.020

