# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 16:45:40 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: 4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(Oc2cccc(c2)C(=O)N3CCC(CC3)c4ccc(F)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
 EGW  EGW  4-[3-[4-(4-fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide  ligand  54  31  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EGW
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
 EGW  C    C  C     0   0.505  -1.4373  -3.6860   0.6122
 EGW  O    O  O     0  -0.485  -1.6203  -4.3917  -0.3720
 EGW  O1   O  O2    0  -0.506  -3.5525   1.5463   0.5768
 EGW  C1   C  CR6   0  -0.037  -1.9747  -2.2911   0.6603
 EGW  N    N  NH2   0  -0.814  -0.7583  -4.1069   1.6873
 EGW  C10  C  CR16  0  -0.339  -1.5400   2.5061  -0.3512
 EGW  C11  C  C     0   0.507   0.4778   3.5242  -1.4046
 EGW  C12  C  CH2   0  -0.323   1.4969   2.2337   0.4657
 EGW  C13  C  CH2   0  -0.412   1.5745   0.7162   0.5046
 EGW  C14  C  CH1   0  -0.357   2.7492   0.2046  -0.3324
 EGW  C15  C  CH2   0  -0.411   2.6887   0.8030  -1.7423
 EGW  C16  C  CH2   0  -0.312   2.5808   2.3233  -1.7039
 EGW  C17  C  CR6   0   0.193   2.8121  -1.3011  -0.3542
 EGW  C18  C  CR16  0  -0.326   3.9394  -1.9714   0.1106
 EGW  C19  C  CR16  0  -0.395   4.0164  -3.3586   0.1006
 EGW  C2   C  CR16  0  -0.265  -2.9939  -1.9505  -0.2250
 EGW  C20  C  CR6   0   0.505   2.9409  -4.0732  -0.3852
 EGW  C21  C  CR16  0  -0.388   1.8019  -3.4492  -0.8568
 EGW  C22  C  CR16  0  -0.299   1.7482  -2.0637  -0.8360
 EGW  C23  C  CR16  0  -0.296  -1.9905  -0.0247   1.5011
 EGW  C24  C  CR16  0  -0.273  -1.4801  -1.3117   1.5197
 EGW  C3   C  CR16  0  -0.307  -3.5130  -0.6670  -0.2541
 EGW  C4   C  CR6   0   0.317  -3.0055   0.2934   0.6077
 EGW  C5   C  CR6   0   0.374  -2.7556   2.6201   0.3084
 EGW  C6   C  CR16  0  -0.328  -3.2322   3.8678   0.6936
 EGW  C7   C  CR16  0  -0.238  -2.4878   4.9997   0.4012
 EGW  C8   C  CR16  0  -0.294  -1.2721   4.9015  -0.2624
 EGW  C9   C  CR6   0  -0.057  -0.7931   3.6485  -0.6205
 EGW  F    F  F     0  -0.319   3.0018  -5.4167  -0.4002
 EGW  N1   N  NT    0  -0.442   1.4317   2.7151  -0.9049
 EGW  O2   O  O     0  -0.486   0.5837   4.1167  -2.4704
 EGW  H1   H  HNH2  0   0.404  -0.3570  -5.0302   1.6931
 EGW  H2   H  HNH2  0   0.412  -0.6836  -3.5740   2.5356
 EGW  H3   H  HCR6  0   0.283  -1.1705   1.5385  -0.6663
 EGW  H4   H  HCH2  0   0.276   0.6482   2.5954   1.0402
 EGW  H5   H  HCH2  0   0.255   2.3942   2.6597   0.9293
 EGW  H6   H  HCH2  0   0.249   1.6804   0.3889   1.5411
 EGW  H7   H  HCH2  0   0.227   0.6344   0.2944   0.1360
 EGW  H8   H  HCH1  0   0.248   3.6712   0.5683   0.1379
 EGW  H9   H  HCH2  0   0.248   3.5822   0.5232  -2.3041
 EGW  H10  H  HCH2  0   0.231   1.8288   0.3997  -2.2855
 EGW  H11  H  HCH2  0   0.241   3.4876   2.7561  -1.2677
 EGW  H12  H  HCH2  0   0.268   2.4787   2.7241  -2.7087
 EGW  H13  H  HCR6  0   0.259   4.7792  -1.4041   0.4929
 EGW  H14  H  HCR6  0   0.276   4.8976  -3.8684   0.4676
 EGW  H15  H  HCR6  0   0.270  -3.3877  -2.6930  -0.9055
 EGW  H16  H  HCR6  0   0.274   0.9689  -4.0309  -1.2283
 EGW  H17  H  HCR6  0   0.249   0.8535  -1.5780  -1.2059
 EGW  H18  H  HCR6  0   0.290  -1.5890   0.7232   2.1734
 EGW  H19  H  HCR6  0   0.265  -0.6717  -1.5223   2.2080
 EGW  H20  H  HCR6  0   0.278  -4.3053  -0.4120  -0.9458
 EGW  H21  H  HCR6  0   0.276  -4.1795   3.9481   1.2115
 EGW  H22  H  HCR6  0   0.268  -2.8627   5.9705   0.6967
 EGW  H23  H  HCR6  0   0.263  -0.6993   5.7922  -0.4842

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
 EGW  C21  C22  aromatic  1.387  0.020  1.387
 EGW  C21  C20  aromatic  1.382  0.020  1.382
 EGW  F    C20  single    1.345  0.020  1.345
 EGW  C22  C17  aromatic  1.395  0.020  1.395
 EGW  C20  C19  aromatic  1.380  0.020  1.380
 EGW  C16  C15  single    1.525  0.020  1.525
 EGW  C16  N1   single    1.453  0.020  1.453
 EGW  C15  C14  single    1.533  0.020  1.533
 EGW  C17  C14  single    1.507  0.020  1.507
 EGW  C17  C18  aromatic  1.391  0.020  1.391
 EGW  C19  C18  aromatic  1.389  0.020  1.389
 EGW  C14  C13  single    1.530  0.020  1.530
 EGW  O2   C11  double    1.224  0.020  1.224
 EGW  N1   C11  single    1.347  0.020  1.347
 EGW  N1   C12  single    1.454  0.020  1.454
 EGW  C11  C9   single    1.499  0.020  1.499
 EGW  C12  C13  single    1.520  0.020  1.520
 EGW  N    C    single    1.339  0.020  1.339
 EGW  C10  C9   aromatic  1.391  0.020  1.391
 EGW  C10  C5   aromatic  1.388  0.020  1.388
 EGW  C9   C8   aromatic  1.388  0.020  1.388
 EGW  C24  C23  aromatic  1.385  0.020  1.385
 EGW  C24  C1   aromatic  1.394  0.020  1.394
 EGW  C23  C4   aromatic  1.389  0.020  1.389
 EGW  C1   C    single    1.496  0.020  1.496
 EGW  C1   C2   aromatic  1.392  0.020  1.392
 EGW  C4   O1   single    1.367  0.020  1.367
 EGW  C4   C3   aromatic  1.387  0.020  1.387
 EGW  C    O    double    1.225  0.020  1.225
 EGW  O1   C5   single    1.364  0.020  1.364
 EGW  C5   C6   aromatic  1.390  0.020  1.390
 EGW  C2   C3   aromatic  1.385  0.020  1.385
 EGW  C8   C7   aromatic  1.389  0.020  1.389
 EGW  C6   C7   aromatic  1.386  0.020  1.386
 EGW  N    H1   single    0.860  0.020  1.020
 EGW  N    H2   single    0.860  0.020  1.020
 EGW  C10  H3   single    0.930  0.020  1.080
 EGW  C12  H4   single    0.970  0.020  1.090
 EGW  C12  H5   single    0.970  0.020  1.090
 EGW  C13  H6   single    0.970  0.020  1.090
 EGW  C13  H7   single    0.970  0.020  1.090
 EGW  C14  H8   single    0.970  0.020  1.090
 EGW  C15  H9   single    0.970  0.020  1.090
 EGW  C15  H10  single    0.970  0.020  1.090
 EGW  C16  H11  single    0.970  0.020  1.090
 EGW  C16  H12  single    0.970  0.020  1.090
 EGW  C18  H13  single    0.930  0.020  1.080
 EGW  C19  H14  single    0.930  0.020  1.080
 EGW  C2   H15  single    0.930  0.020  1.080
 EGW  C21  H16  single    0.930  0.020  1.080
 EGW  C22  H17  single    0.930  0.020  1.080
 EGW  C23  H18  single    0.930  0.020  1.080
 EGW  C24  H19  single    0.930  0.020  1.080
 EGW  C3   H20  single    0.930  0.020  1.080
 EGW  C6   H21  single    0.930  0.020  1.080
 EGW  C7   H22  single    0.930  0.020  1.080
 EGW  C8   H23  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
 EGW  N    C    C1   116.71  3.000
 EGW  C1   C    O    120.63  3.000
 EGW  N    C    O    122.67  3.000
 EGW  C5   O1   C4   119.48  3.000
 EGW  C24  C1   C2   118.68  3.000
 EGW  C2   C1   C    118.08  3.000
 EGW  C24  C1   C    123.21  3.000
 EGW  H2   N    H1   116.87  3.000
 EGW  H2   N    C    123.28  3.000
 EGW  H1   N    C    119.66  3.000
 EGW  H3   C10  C9   119.63  3.000
 EGW  H3   C10  C5   120.71  3.000
 EGW  C9   C10  C5   119.66  3.000
 EGW  O2   C11  N1   123.54  3.000
 EGW  N1   C11  C9   117.15  3.000
 EGW  O2   C11  C9   119.26  3.000
 EGW  H5   C12  H4   106.64  3.000
 EGW  H5   C12  N1   107.86  3.000
 EGW  H4   C12  N1   110.67  3.000
 EGW  H5   C12  C13  109.59  3.000
 EGW  H4   C12  C13  111.01  3.000
 EGW  N1   C12  C13  110.91  3.000
 EGW  H7   C13  H6   106.71  3.000
 EGW  H7   C13  C14  110.26  3.000
 EGW  H6   C13  C14  110.15  3.000
 EGW  H7   C13  C12  109.41  3.000
 EGW  H6   C13  C12  109.17  3.000
 EGW  C14  C13  C12  111.03  3.000
 EGW  H8   C14  C17  107.60  3.000
 EGW  H8   C14  C15  107.34  3.000
 EGW  C17  C14  C15  112.23  3.000
 EGW  H8   C14  C13  107.45  3.000
 EGW  C17  C14  C13  111.96  3.000
 EGW  C15  C14  C13  110.01  3.000
 EGW  H10  C15  H9   107.05  3.000
 EGW  H10  C15  C16  108.94  3.000
 EGW  H9   C15  C16  109.05  3.000
 EGW  H10  C15  C14  110.11  3.000
 EGW  H9   C15  C14  109.93  3.000
 EGW  C16  C15  C14  111.65  3.000
 EGW  H12  C16  H11  107.48  3.000
 EGW  H12  C16  N1   109.55  3.000
 EGW  H11  C16  N1   109.21  3.000
 EGW  H12  C16  C15  110.56  3.000
 EGW  H11  C16  C15  110.21  3.000
 EGW  N1   C16  C15  109.79  3.000
 EGW  C22  C17  C18  118.03  3.000
 EGW  C18  C17  C14  120.68  3.000
 EGW  C22  C17  C14  121.29  3.000
 EGW  H13  C18  C19  118.85  3.000
 EGW  H13  C18  C17  119.59  3.000
 EGW  C19  C18  C17  121.57  3.000
 EGW  H14  C19  C20  120.67  3.000
 EGW  H14  C19  C18  120.87  3.000
 EGW  C20  C19  C18  118.45  3.000
 EGW  H15  C2   C3   119.12  3.000
 EGW  H15  C2   C1   119.92  3.000
 EGW  C3   C2   C1   120.96  3.000
 EGW  F    C20  C21  118.99  3.000
 EGW  F    C20  C19  119.08  3.000
 EGW  C21  C20  C19  121.93  3.000
 EGW  H16  C21  C22  120.83  3.000
 EGW  H16  C21  C20  120.61  3.000
 EGW  C22  C21  C20  118.56  3.000
 EGW  H17  C22  C21  118.36  3.000
 EGW  H17  C22  C17  120.19  3.000
 EGW  C21  C22  C17  121.46  3.000
 EGW  H18  C23  C4   120.80  3.000
 EGW  H18  C23  C24  119.79  3.000
 EGW  C4   C23  C24  119.40  3.000
 EGW  H19  C24  C23  117.69  3.000
 EGW  H19  C24  C1   121.36  3.000
 EGW  C23  C24  C1   120.93  3.000
 EGW  H20  C3   C4   120.13  3.000
 EGW  H20  C3   C2   120.41  3.000
 EGW  C4   C3   C2   119.45  3.000
 EGW  C3   C4   C23  120.57  3.000
 EGW  C3   C4   O1   118.30  3.000
 EGW  C23  C4   O1   121.11  3.000
 EGW  C6   C5   C10  120.38  3.000
 EGW  C6   C5   O1   116.86  3.000
 EGW  C10  C5   O1   122.73  3.000
 EGW  H21  C6   C7   120.69  3.000
 EGW  H21  C6   C5   119.94  3.000
 EGW  C7   C6   C5   119.37  3.000
 EGW  H22  C7   C8   119.82  3.000
 EGW  H22  C7   C6   119.29  3.000
 EGW  C8   C7   C6   120.89  3.000
 EGW  H23  C8   C9   120.49  3.000
 EGW  H23  C8   C7   120.22  3.000
 EGW  C9   C8   C7   119.28  3.000
 EGW  C8   C9   C11  120.16  3.000
 EGW  C8   C9   C10  120.40  3.000
 EGW  C11  C9   C10  119.24  3.000
 EGW  C16  N1   C12  113.17  3.000
 EGW  C12  N1   C11  125.47  3.000
 EGW  C16  N1   C11  121.19  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
 EGW  CONST_01  C4   C23  C24  C1      0.00   0.0  0
 EGW  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 EGW  CONST_03  C7   C8   C9   C10     0.00   0.0  0
 EGW  CONST_04  C7   C6   C5   C10     0.00   0.0  0
 EGW  CONST_05  C20  C21  C22  C17     0.00   0.0  0
 EGW  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 EGW  CONST_07  C21  C22  C17  C18     0.00   0.0  0
 EGW  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 EGW  CONST_09  C22  C21  C20  C19     0.00   0.0  0
 EGW  CONST_10  C22  C17  C18  C19     0.00   0.0  0
 EGW  CONST_11  C23  C24  C1   C2      0.00   0.0  0
 EGW  CONST_12  C23  C4   C3   C2      0.00   0.0  0
 EGW  CONST_13  C3   C4   C23  C24     0.00   0.0  0
 EGW  CONST_14  C3   C2   C1   C24     0.00   0.0  0
 EGW  CONST_15  C8   C9   C10  C5      0.00   0.0  0
 EGW  CONST_16  C8   C7   C6   C5      0.00   0.0  0
 EGW  CONST_17  C9   C10  C5   C6      0.00   0.0  0
 EGW  CONST_18  C9   C8   C7   C6      0.00   0.0  0
 EGW  CONST_19  C21  C22  C17  C14   180.00   0.0  0
 EGW  CONST_20  C19  C18  C17  C14   180.00   0.0  0
 EGW  CONST_21  C23  C24  C1   C     180.00   0.0  0
 EGW  CONST_22  C3   C2   C1   C     180.00   0.0  0
 EGW  CONST_23  C24  C23  C4   O1    180.00   0.0  0
 EGW  CONST_24  C2   C3   C4   O1    180.00   0.0  0
 EGW  CONST_25  C9   C10  C5   O1    180.00   0.0  0
 EGW  CONST_26  C7   C6   C5   O1    180.00   0.0  0
 EGW  CONST_27  C5   C10  C9   C11   180.00   0.0  0
 EGW  CONST_28  C7   C8   C9   C11   180.00   0.0  0
 EGW  CONST_29  F    C20  C19  C18   180.00   0.0  0
 EGW  CONST_30  F    C20  C21  C22   180.00   0.0  0
 EGW  CONST_32  C9   C11  N1   C16   180.00   0.0  0
 EGW  CONST_33  H18  C23  C24  C1    180.00   0.0  0
 EGW  CONST_34  H20  C3   C2   C1    180.00   0.0  0
 EGW  CONST_35  H23  C8   C9   C10   180.00   0.0  0
 EGW  CONST_36  H21  C6   C5   C10   180.00   0.0  0
 EGW  CONST_37  H17  C22  C17  C14     0.00   0.0  0
 EGW  CONST_38  H13  C18  C17  C14     0.00   0.0  0
 EGW  CONST_39  H16  C21  C22  C17   180.00   0.0  0
 EGW  CONST_40  H14  C19  C18  C17   180.00   0.0  0
 EGW  CONST_41  H19  C24  C1   C2    180.00   0.0  0
 EGW  CONST_42  H15  C2   C1   C24   180.00   0.0  0
 EGW  CONST_43  H22  C7   C6   C5    180.00   0.0  0
 EGW  CONST_44  H3   C10  C5   C6    180.00   0.0  0
 EGW  CONST_45  O2   C11  N1   C12   180.00   0.0  0
 EGW  CONST_46  O2   C11  N1   C16     0.00   0.0  0
 EGW  CONST_47  H1   N    C    C1    180.00   0.0  0
 EGW  CONST_48  H2   N    C    C1      0.00   0.0  0
 EGW  Var_01    C15  C16  N1   C12    59.21  30.0  1
 EGW  Var_02    C16  N1   C12  C13   -59.50  30.0  1
 EGW  Var_03    N1   C16  C15  C14   -55.60  30.0  1
 EGW  Var_04    N1   C12  C13  C14    55.13  30.0  1
 EGW  Var_05    N1   C11  C9   C10   -58.32  30.0  2
 EGW  Var_06    C6   C5   O1   C4   -160.25  30.0  2
 EGW  Var_07    C24  C1   C    O    -159.51  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
 EGW  chir_01  C14  C15  C17  C13  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
 EGW  plan-1  O1   0.020
 EGW  plan-1  C10  0.020
 EGW  plan-1  C11  0.020
 EGW  plan-1  C5   0.020
 EGW  plan-1  C6   0.020
 EGW  plan-1  C7   0.020
 EGW  plan-1  C8   0.020
 EGW  plan-1  C9   0.020
 EGW  plan-1  H3   0.020
 EGW  plan-1  H21  0.020
 EGW  plan-1  H22  0.020
 EGW  plan-1  H23  0.020
 EGW  plan-2  C14  0.020
 EGW  plan-2  C17  0.020
 EGW  plan-2  C18  0.020
 EGW  plan-2  C19  0.020
 EGW  plan-2  C20  0.020
 EGW  plan-2  C21  0.020
 EGW  plan-2  C22  0.020
 EGW  plan-2  F    0.020
 EGW  plan-2  H13  0.020
 EGW  plan-2  H14  0.020
 EGW  plan-2  H16  0.020
 EGW  plan-2  H17  0.020
 EGW  plan-3  C    0.020
 EGW  plan-3  O1   0.020
 EGW  plan-3  C1   0.020
 EGW  plan-3  C2   0.020
 EGW  plan-3  C23  0.020
 EGW  plan-3  C24  0.020
 EGW  plan-3  C3   0.020
 EGW  plan-3  C4   0.020
 EGW  plan-3  H15  0.020
 EGW  plan-3  H18  0.020
 EGW  plan-3  H19  0.020
 EGW  plan-3  H20  0.020
 EGW  plan-4  C11  0.020
 EGW  plan-4  C12  0.020
 EGW  plan-4  C16  0.020
 EGW  plan-4  C9   0.020
 EGW  plan-4  N1   0.020
 EGW  plan-4  O2   0.020
 EGW  plan-5  C    0.020
 EGW  plan-5  O    0.020
 EGW  plan-5  C1   0.020
 EGW  plan-5  N    0.020
 EGW  plan-5  H1   0.020
 EGW  plan-5  H2   0.020

