# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 02:51:04 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CCNCc2ccc(Oc3ccccc3)cc2)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
 G3W  G3W  2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine  ligand  44  24  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G3W
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
 G3W  C13  C  CR16  0  -0.278  -1.3659  -1.7364  -0.2014
 G3W  C15  C  CR16  0  -0.303  -1.8557   0.2680   0.9922
 G3W  C17  C  CR6   0   0.351  -3.5992  -0.8510  -0.2144
 G3W  C20  C  CR16  0  -0.303  -6.0600   0.9890  -1.1843
 G3W  C21  C  CR16  0  -0.254  -7.0527   1.9070  -0.8689
 G3W  C22  C  CR16  0  -0.257  -7.7964   1.7634   0.2952
 G3W  C24  C  CR16  0  -0.302  -6.5598  -0.2325   0.8376
 G3W  C02  C  CR6   0   0.506   7.7374   0.3584   0.2042
 G3W  C03  C  CR16  0  -0.396   7.2265  -0.9052  -0.0204
 G3W  C04  C  CR16  0  -0.289   5.9023  -1.0229  -0.4191
 G3W  C05  C  CR16  0  -0.396   6.9720   1.4961   0.0412
 G3W  C06  C  CR16  0  -0.291   5.6500   1.3531  -0.3581
 G3W  C07  C  CR6   0   0.112   5.0939   0.0984  -0.5944
 G3W  C08  C  CH2   0  -0.525   3.6466  -0.0460  -0.9714
 G3W  C09  C  CH2   0  -0.249   2.7708  -0.2615   0.2606
 G3W  C12  C  CR6   0   0.081  -0.9285  -0.6918   0.6138
 G3W  C14  C  CR16  0  -0.316  -2.6835  -1.8249  -0.6101
 G3W  C16  C  CR16  0  -0.330  -3.1863   0.2016   0.5895
 G3W  C19  C  CR6   0   0.302  -5.8244  -0.0764  -0.3280
 G3W  C23  C  CR16  0  -0.254  -7.5491   0.6923   1.1441
 G3W  N10  N  NH1   0  -0.590   1.3743  -0.3798  -0.1093
 G3W  O18  O  O2    0  -0.515  -4.8762  -1.0120  -0.6623
 G3W  H1   H  HCR6  0   0.250  -0.6641  -2.4976  -0.5199
 G3W  H2   H  HCR6  0   0.254  -1.5443   1.0968   1.6175
 G3W  H3   H  HCR6  0   0.272  -5.4790   1.0935  -2.0921
 G3W  H4   H  HCR6  0   0.264  -7.2427   2.7362  -1.5377
 G3W  H5   H  HCR6  0   0.261  -8.5682   2.4820   0.5376
 G3W  H6   H  HCR6  0   0.273  -6.3676  -1.0703   1.4962
 G3W  H7   H  HCR6  0   0.277   7.8484  -1.7811   0.1112
 G3W  H8   H  HCR6  0   0.259   5.4961  -2.0110  -0.5997
 G3W  H9   H  HCR6  0   0.277   7.3962   2.4753   0.2202
 G3W  H10  H  HCR6  0   0.258   5.0435   2.2412  -0.4897
 G3W  H11  H  HCH2  0   0.243   3.3114   0.8512  -1.4990
 G3W  H12  H  HCH2  0   0.245   3.5128  -0.8870  -1.6555
 G3W  H13  H  HCH2  0   0.224   3.0755  -1.1883   0.7564
 G3W  H14  H  HCH2  0   0.199   2.9536   0.5504   0.9829
 G3W  H15  H  HCH2  0   0.211   0.6139   0.1817   1.8058
 G3W  H16  H  HCH2  0   0.234   0.8163  -1.5377   1.5125
 G3W  H17  H  HCR6  0   0.265  -3.0097  -2.6471  -1.2349
 G3W  H18  H  HCR6  0   0.274  -3.8751   0.9721   0.9089
 G3W  H19  H  HCR6  0   0.264  -8.1272   0.5745   2.0512
 G3W  H20  H  HNH1  0   0.341   1.0840   0.4772  -0.5671
 G3W  C11  C  CH2   0  -0.328   0.5103  -0.6000   1.0380
 G3W  F01  F  F     0  -0.319   9.0195   0.4836   0.5911

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
 G3W  C03  C04  aromatic  1.388  0.020  1.388
 G3W  C03  C02  aromatic  1.381  0.020  1.381
 G3W  C04  C07  aromatic  1.393  0.020  1.393
 G3W  F01  C02  single    1.345  0.020  1.345
 G3W  C02  C05  aromatic  1.381  0.020  1.381
 G3W  C07  C08  single    1.503  0.020  1.503
 G3W  C07  C06  aromatic  1.393  0.020  1.393
 G3W  C08  C09  single    1.527  0.020  1.527
 G3W  C05  C06  aromatic  1.388  0.020  1.388
 G3W  N10  C09  single    1.450  0.020  1.450
 G3W  N10  C11  single    1.453  0.020  1.453
 G3W  C13  C14  aromatic  1.382  0.020  1.382
 G3W  C13  C12  aromatic  1.395  0.020  1.395
 G3W  C14  C17  aromatic  1.394  0.020  1.394
 G3W  C11  C12  single    1.503  0.020  1.503
 G3W  C24  C23  aromatic  1.388  0.020  1.388
 G3W  C24  C19  aromatic  1.387  0.020  1.387
 G3W  C23  C22  aromatic  1.389  0.020  1.389
 G3W  C12  C15  aromatic  1.387  0.020  1.387
 G3W  C17  O18  single    1.363  0.020  1.363
 G3W  C17  C16  aromatic  1.387  0.020  1.387
 G3W  O18  C19  single    1.373  0.020  1.373
 G3W  C19  C20  aromatic  1.387  0.020  1.387
 G3W  C22  C21  aromatic  1.389  0.020  1.389
 G3W  C15  C16  aromatic  1.392  0.020  1.392
 G3W  C20  C21  aromatic  1.388  0.020  1.388
 G3W  C13  H1   single    0.930  0.020  1.080
 G3W  C15  H2   single    0.930  0.020  1.080
 G3W  C20  H3   single    0.930  0.020  1.080
 G3W  C21  H4   single    0.930  0.020  1.080
 G3W  C22  H5   single    0.930  0.020  1.080
 G3W  C24  H6   single    0.930  0.020  1.080
 G3W  C03  H7   single    0.930  0.020  1.080
 G3W  C04  H8   single    0.930  0.020  1.080
 G3W  C05  H9   single    0.930  0.020  1.080
 G3W  C06  H10  single    0.930  0.020  1.080
 G3W  C08  H11  single    0.970  0.020  1.090
 G3W  C08  H12  single    0.970  0.020  1.090
 G3W  C09  H13  single    0.970  0.020  1.090
 G3W  C09  H14  single    0.970  0.020  1.090
 G3W  C11  H15  single    0.970  0.020  1.090
 G3W  C11  H16  single    0.970  0.020  1.090
 G3W  C14  H17  single    0.930  0.020  1.080
 G3W  C16  H18  single    0.930  0.020  1.080
 G3W  C23  H19  single    0.930  0.020  1.080
 G3W  N10  H20  single    0.890  0.020  1.040

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
 G3W  H1   C13  C14  119.05  3.000
 G3W  H1   C13  C12  119.66  3.000
 G3W  C14  C13  C12  121.29  3.000
 G3W  H2   C15  C16  118.56  3.000
 G3W  H2   C15  C12  119.63  3.000
 G3W  C16  C15  C12  121.81  3.000
 G3W  O18  C17  C16  123.98  3.000
 G3W  C16  C17  C14  119.93  3.000
 G3W  O18  C17  C14  116.09  3.000
 G3W  H3   C20  C19  120.04  3.000
 G3W  H3   C20  C21  120.69  3.000
 G3W  C19  C20  C21  119.28  3.000
 G3W  H4   C21  C22  120.21  3.000
 G3W  H4   C21  C20  119.45  3.000
 G3W  C22  C21  C20  120.33  3.000
 G3W  H5   C22  C23  120.15  3.000
 G3W  H5   C22  C21  120.07  3.000
 G3W  C23  C22  C21  119.78  3.000
 G3W  H6   C24  C23  120.50  3.000
 G3W  H6   C24  C19  120.27  3.000
 G3W  C23  C24  C19  119.23  3.000
 G3W  F01  C02  C05  119.05  3.000
 G3W  C05  C02  C03  121.97  3.000
 G3W  F01  C02  C03  118.98  3.000
 G3W  H7   C03  C04  120.97  3.000
 G3W  H7   C03  C02  120.54  3.000
 G3W  C04  C03  C02  118.50  3.000
 G3W  H8   C04  C07  119.70  3.000
 G3W  H8   C04  C03  118.87  3.000
 G3W  C07  C04  C03  121.43  3.000
 G3W  H9   C05  C06  120.93  3.000
 G3W  H9   C05  C02  120.58  3.000
 G3W  C06  C05  C02  118.48  3.000
 G3W  H10  C06  C07  119.63  3.000
 G3W  H10  C06  C05  118.92  3.000
 G3W  C07  C06  C05  121.45  3.000
 G3W  C08  C07  C06  120.92  3.000
 G3W  C06  C07  C04  118.17  3.000
 G3W  C08  C07  C04  120.87  3.000
 G3W  H12  C08  H11  106.98  3.000
 G3W  H12  C08  C09  109.05  3.000
 G3W  H11  C08  C09  109.22  3.000
 G3W  H12  C08  C07  110.43  3.000
 G3W  H11  C08  C07  109.73  3.000
 G3W  C09  C08  C07  111.32  3.000
 G3W  H14  C09  H13  106.31  3.000
 G3W  H14  C09  N10  112.78  3.000
 G3W  H13  C09  N10  108.35  3.000
 G3W  H14  C09  C08  109.26  3.000
 G3W  H13  C09  C08  108.99  3.000
 G3W  N10  C09  C08  110.99  3.000
 G3W  C11  C12  C15  121.38  3.000
 G3W  C15  C12  C13  117.89  3.000
 G3W  C11  C12  C13  120.71  3.000
 G3W  H17  C14  C17  119.75  3.000
 G3W  H17  C14  C13  120.42  3.000
 G3W  C17  C14  C13  119.83  3.000
 G3W  H18  C16  C17  121.47  3.000
 G3W  H18  C16  C15  119.30  3.000
 G3W  C17  C16  C15  119.24  3.000
 G3W  O18  C19  C24  119.60  3.000
 G3W  O18  C19  C20  119.36  3.000
 G3W  C24  C19  C20  121.01  3.000
 G3W  H19  C23  C24  119.55  3.000
 G3W  H19  C23  C22  120.07  3.000
 G3W  C24  C23  C22  120.37  3.000
 G3W  H20  N10  C11  108.32  3.000
 G3W  H20  N10  C09  108.78  3.000
 G3W  C11  N10  C09  112.56  3.000
 G3W  C19  O18  C17  119.11  3.000
 G3W  H16  C11  H15  106.25  3.000
 G3W  H16  C11  N10  107.81  3.000
 G3W  H15  C11  N10  112.79  3.000
 G3W  H16  C11  C12  109.74  3.000
 G3W  H15  C11  C12  109.29  3.000
 G3W  N10  C11  C12  110.83  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
 G3W  CONST_01  C16  C17  C14  C13    0.00   0.0  0
 G3W  CONST_02  C16  C15  C12  C13    0.00   0.0  0
 G3W  CONST_03  C14  C13  C12  C15    0.00   0.0  0
 G3W  CONST_04  C14  C17  C16  C15    0.00   0.0  0
 G3W  CONST_05  C12  C13  C14  C17    0.00   0.0  0
 G3W  CONST_06  C12  C15  C16  C17    0.00   0.0  0
 G3W  CONST_07  C23  C24  C19  C20    0.00   0.0  0
 G3W  CONST_08  C23  C22  C21  C20    0.00   0.0  0
 G3W  CONST_09  C24  C23  C22  C21    0.00   0.0  0
 G3W  CONST_10  C24  C19  C20  C21    0.00   0.0  0
 G3W  CONST_11  C19  C24  C23  C22    0.00   0.0  0
 G3W  CONST_12  C19  C20  C21  C22    0.00   0.0  0
 G3W  CONST_13  C07  C04  C03  C02    0.00   0.0  0
 G3W  CONST_14  C07  C06  C05  C02    0.00   0.0  0
 G3W  CONST_15  C06  C07  C04  C03    0.00   0.0  0
 G3W  CONST_16  C06  C05  C02  C03    0.00   0.0  0
 G3W  CONST_17  C05  C02  C03  C04    0.00   0.0  0
 G3W  CONST_18  C05  C06  C07  C04    0.00   0.0  0
 G3W  CONST_19  O18  C17  C14  C13  180.00   0.0  0
 G3W  CONST_20  O18  C17  C16  C15  180.00   0.0  0
 G3W  CONST_21  O18  C19  C20  C21  180.00   0.0  0
 G3W  CONST_22  C08  C07  C04  C03  180.00   0.0  0
 G3W  CONST_23  F01  C02  C03  C04  180.00   0.0  0
 G3W  CONST_24  C08  C07  C06  C05  180.00   0.0  0
 G3W  CONST_25  F01  C02  C05  C06  180.00   0.0  0
 G3W  CONST_26  C14  C13  C12  C11  180.00   0.0  0
 G3W  CONST_27  C16  C15  C12  C11  180.00   0.0  0
 G3W  CONST_28  O18  C19  C24  C23  180.00   0.0  0
 G3W  CONST_29  H2   C15  C12  C13  180.00   0.0  0
 G3W  CONST_30  H1   C13  C12  C15  180.00   0.0  0
 G3W  CONST_31  H6   C24  C19  C20  180.00   0.0  0
 G3W  CONST_32  H5   C22  C21  C20  180.00   0.0  0
 G3W  CONST_33  H19  C23  C22  C21  180.00   0.0  0
 G3W  CONST_34  H3   C20  C21  C22  180.00   0.0  0
 G3W  CONST_35  H8   C04  C03  C02  180.00   0.0  0
 G3W  CONST_36  H10  C06  C05  C02  180.00   0.0  0
 G3W  CONST_37  H9   C05  C02  C03  180.00   0.0  0
 G3W  CONST_38  H7   C03  C02  C05  180.00   0.0  0
 G3W  CONST_39  H17  C14  C13  C12  180.00   0.0  0
 G3W  CONST_40  H18  C16  C15  C12  180.00   0.0  0
 G3W  CONST_41  H4   C21  C20  C19  180.00   0.0  0
 G3W  Var_01    C24  C19  O18  C17  -89.52  30.0  2
 G3W  Var_02    N10  C11  C12  C13   64.72  30.0  2
 G3W  Var_03    C09  C08  C07  C04   85.06  30.0  2
 G3W  Var_04    N10  C09  C08  C07  179.14  30.0  3
 G3W  Var_05    C12  C11  N10  C09  178.97  30.0  3
 G3W  Var_06    C11  N10  C09  C08  179.40  30.0  1

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
 G3W  plan-1  C13  0.020
 G3W  plan-1  C15  0.020
 G3W  plan-1  C17  0.020
 G3W  plan-1  C12  0.020
 G3W  plan-1  C14  0.020
 G3W  plan-1  C16  0.020
 G3W  plan-1  O18  0.020
 G3W  plan-1  H1   0.020
 G3W  plan-1  H2   0.020
 G3W  plan-1  H17  0.020
 G3W  plan-1  H18  0.020
 G3W  plan-1  C11  0.020
 G3W  plan-2  C20  0.020
 G3W  plan-2  C21  0.020
 G3W  plan-2  C22  0.020
 G3W  plan-2  C24  0.020
 G3W  plan-2  C19  0.020
 G3W  plan-2  C23  0.020
 G3W  plan-2  O18  0.020
 G3W  plan-2  H3   0.020
 G3W  plan-2  H4   0.020
 G3W  plan-2  H5   0.020
 G3W  plan-2  H6   0.020
 G3W  plan-2  H19  0.020
 G3W  plan-3  C02  0.020
 G3W  plan-3  C03  0.020
 G3W  plan-3  C04  0.020
 G3W  plan-3  C05  0.020
 G3W  plan-3  C06  0.020
 G3W  plan-3  C07  0.020
 G3W  plan-3  C08  0.020
 G3W  plan-3  H7   0.020
 G3W  plan-3  H8   0.020
 G3W  plan-3  H9   0.020
 G3W  plan-3  H10  0.020
 G3W  plan-3  F01  0.020

