# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:21:05 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N-(3-chlorophenyl)-2-(4-fluorophenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CC(=O)Nc2cccc(Cl)c2)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
 H1J  H1J  N-(3-chlorophenyl)-2-(4-fluorophenyl)acetamide  ligand  29  18  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H1J
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
 H1J  N1   N   NH1   0  -0.750  -0.8210  -0.5791   0.4488
 H1J  C4   C   CR16  0  -0.310  -2.1166   1.5159   0.2553
 H1J  C5   C   CR16  0  -0.249  -3.3616   2.1046   0.0861
 H1J  C6   C   CR16  0  -0.236  -4.5164   1.3513  -0.0537
 H1J  C7   C   CR6   0  -0.024  -4.3958  -0.0287  -0.0196
 H1J  C8   C   CR16  0  -0.313  -3.1723  -0.6484   0.1486
 H1J  C10  C   CR16  0  -0.283   3.6780  -0.0729   1.2797
 H1J  C13  C   CR16  0  -0.397   4.5495  -0.6604  -1.2910
 H1J  C2   C   C     0   0.562   0.4386  -0.1061   0.6379
 H1J  C3   C   CR6   0   0.383  -2.0158   0.1240   0.2878
 H1J  O1   O   O     0  -0.451   0.7303   1.0730   0.6640
 H1J  C9   C   CR6   0   0.133   2.8412  -0.7795   0.4213
 H1J  C11  C   CR16  0  -0.400   4.9384   0.3416   0.8734
 H1J  C12  C   CR6   0   0.513   5.3500   0.0399  -0.4103
 H1J  C14  C   CR16  0  -0.276   3.2928  -1.0657  -0.8631
 H1J  F1   F   F     0  -0.317   6.5697   0.4357  -0.8124
 H1J  H1   H   HNH1  0   0.422  -0.9162  -1.5835   0.4350
 H1J  H2   H   HCR6  0   0.287  -1.2455   2.1400   0.3579
 H1J  H3   H   HCR6  0   0.271  -3.4304   3.1841   0.0635
 H1J  H4   H   HCR6  0   0.279  -5.4792   1.8243  -0.1871
 H1J  H5   H   HCR6  0   0.293  -3.1103  -1.7293   0.1707
 H1J  H7   H   HCR6  0   0.279   4.8971  -0.8886  -2.2900
 H1J  H10  H   HCR6  0   0.279   5.5874   0.8887   1.5447
 H1J  H11  H   HCR6  0   0.264   2.6594  -1.6190  -1.5457
 H1J  CL1  CL  CL    0  -0.125  -5.8133  -1.0117  -0.1926
 H1J  C1   C   CH2   0  -0.694   1.4694  -1.2031   0.8538
 H1J  H6   H   HCR6  0   0.263   3.3511   0.1537   2.2868
 H1J  H8   H   HCH2  0   0.309   1.4599  -1.4402   1.9222
 H1J  H9   H   HCH2  0   0.288   1.1696  -2.1163   0.3363

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
 H1J  CL1  C7   single    1.734  0.020  1.734
 H1J  C7   C8   aromatic  1.382  0.020  1.382
 H1J  C7   C6   aromatic  1.386  0.020  1.386
 H1J  C8   C3   aromatic  1.398  0.020  1.398
 H1J  C6   C5   aromatic  1.386  0.020  1.386
 H1J  O1   C2   double    1.215  0.020  1.215
 H1J  C14  C13  aromatic  1.388  0.020  1.388
 H1J  C14  C9   aromatic  1.391  0.020  1.391
 H1J  C13  C12  aromatic  1.381  0.020  1.381
 H1J  C3   N1   single    1.396  0.020  1.396
 H1J  C3   C4   aromatic  1.396  0.020  1.396
 H1J  C2   N1   single    1.359  0.020  1.359
 H1J  C2   C1   single    1.521  0.020  1.521
 H1J  C5   C4   aromatic  1.388  0.020  1.388
 H1J  C1   C9   single    1.499  0.020  1.499
 H1J  C9   C10  aromatic  1.392  0.020  1.392
 H1J  C12  F1   single    1.344  0.020  1.344
 H1J  C12  C11  aromatic  1.381  0.020  1.381
 H1J  C10  C11  aromatic  1.388  0.020  1.388
 H1J  N1   H1   single    0.860  0.020  1.020
 H1J  C4   H2   single    0.930  0.020  1.080
 H1J  C5   H3   single    0.930  0.020  1.080
 H1J  C6   H4   single    0.930  0.020  1.080
 H1J  C8   H5   single    0.930  0.020  1.080
 H1J  C10  H6   single    0.930  0.020  1.080
 H1J  C13  H7   single    0.930  0.020  1.080
 H1J  C1   H8   single    0.970  0.020  1.090
 H1J  C1   H9   single    0.970  0.020  1.090
 H1J  C11  H10  single    0.930  0.020  1.080
 H1J  C14  H11  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
 H1J  H1   N1   C3   114.78  3.000
 H1J  H1   N1   C2   115.85  3.000
 H1J  C3   N1   C2   129.36  3.000
 H1J  H2   C4   C3   121.16  3.000
 H1J  H2   C4   C5   119.46  3.000
 H1J  C3   C4   C5   119.38  3.000
 H1J  H3   C5   C6   119.16  3.000
 H1J  H3   C5   C4   118.87  3.000
 H1J  C6   C5   C4   121.96  3.000
 H1J  H4   C6   C7   121.09  3.000
 H1J  H4   C6   C5   121.12  3.000
 H1J  C7   C6   C5   117.79  3.000
 H1J  CL1  C7   C8   118.81  3.000
 H1J  C8   C7   C6   121.78  3.000
 H1J  CL1  C7   C6   119.41  3.000
 H1J  H5   C8   C3   120.14  3.000
 H1J  H5   C8   C7   120.06  3.000
 H1J  C3   C8   C7   119.80  3.000
 H1J  H6   C10  C11  118.95  3.000
 H1J  H6   C10  C9   119.90  3.000
 H1J  C11  C10  C9   121.15  3.000
 H1J  H7   C13  C14  120.92  3.000
 H1J  H7   C13  C12  120.63  3.000
 H1J  C14  C13  C12  118.44  3.000
 H1J  O1   C2   C1   122.30  3.000
 H1J  C1   C2   N1   113.39  3.000
 H1J  O1   C2   N1   124.30  3.000
 H1J  C8   C3   C4   119.27  3.000
 H1J  C4   C3   N1   124.53  3.000
 H1J  C8   C3   N1   116.20  3.000
 H1J  C14  C9   C1   120.34  3.000
 H1J  C1   C9   C10  121.04  3.000
 H1J  C14  C9   C10  118.60  3.000
 H1J  H10  C11  C12  120.54  3.000
 H1J  H10  C11  C10  120.94  3.000
 H1J  C12  C11  C10  118.52  3.000
 H1J  F1   C12  C11  118.96  3.000
 H1J  C11  C12  C13  122.05  3.000
 H1J  F1   C12  C13  118.99  3.000
 H1J  H11  C14  C9   119.80  3.000
 H1J  H11  C14  C13  118.97  3.000
 H1J  C9   C14  C13  121.23  3.000
 H1J  H9   C1   H8   106.21  3.000
 H1J  H9   C1   C9   110.54  3.000
 H1J  H8   C1   C9   110.53  3.000
 H1J  H9   C1   C2   110.49  3.000
 H1J  H8   C1   C2   106.79  3.000
 H1J  C9   C1   C2   112.05  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
 H1J  CONST_01  C7   C8   C3   C4     0.00   0.0  0
 H1J  CONST_02  C7   C6   C5   C4     0.00   0.0  0
 H1J  CONST_03  C8   C7   C6   C5     0.00   0.0  0
 H1J  CONST_04  C8   C3   C4   C5     0.00   0.0  0
 H1J  CONST_05  C3   C8   C7   C6     0.00   0.0  0
 H1J  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 H1J  CONST_07  C13  C14  C9   C10    0.00   0.0  0
 H1J  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 H1J  CONST_09  C12  C13  C14  C9     0.00   0.0  0
 H1J  CONST_10  C12  C11  C10  C9     0.00   0.0  0
 H1J  CONST_11  C14  C13  C12  C11    0.00   0.0  0
 H1J  CONST_12  C14  C9   C10  C11    0.00   0.0  0
 H1J  CONST_13  C7   C8   C3   N1   180.00   0.0  0
 H1J  CONST_14  C5   C4   C3   N1   180.00   0.0  0
 H1J  CONST_15  CL1  C7   C6   C5   180.00   0.0  0
 H1J  CONST_16  F1   C12  C11  C10  180.00   0.0  0
 H1J  CONST_17  C1   C9   C14  C13  180.00   0.0  0
 H1J  CONST_18  C11  C10  C9   C1   180.00   0.0  0
 H1J  CONST_19  CL1  C7   C8   C3   180.00   0.0  0
 H1J  CONST_20  F1   C12  C13  C14  180.00   0.0  0
 H1J  CONST_21  H5   C8   C3   C4   180.00   0.0  0
 H1J  CONST_22  H4   C6   C5   C4   180.00   0.0  0
 H1J  CONST_23  H2   C4   C5   C6   180.00   0.0  0
 H1J  CONST_24  H3   C5   C6   C7   180.00   0.0  0
 H1J  CONST_25  H11  C14  C9   C10  180.00   0.0  0
 H1J  CONST_26  H10  C11  C12  C13  180.00   0.0  0
 H1J  CONST_27  H7   C13  C14  C9   180.00   0.0  0
 H1J  CONST_28  H6   C10  C11  C12  180.00   0.0  0
 H1J  CONST_29  C2   N1   C3   C4     0.00   0.0  0
 H1J  CONST_30  C2   N1   C3   C8   180.00   0.0  0
 H1J  CONST_31  H1   N1   C3   C4   180.00   0.0  0
 H1J  CONST_32  C3   N1   C2   C1   180.00   0.0  0
 H1J  CONST_33  O1   C2   N1   C3     0.00   0.0  0
 H1J  Var_01    C2   C1   C9   C10   85.32  30.0  2
 H1J  Var_02    C9   C1   C2   N1   152.90  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
 H1J  plan-1  N1   0.020
 H1J  plan-1  C4   0.020
 H1J  plan-1  C5   0.020
 H1J  plan-1  C6   0.020
 H1J  plan-1  C7   0.020
 H1J  plan-1  C8   0.020
 H1J  plan-1  C3   0.020
 H1J  plan-1  H2   0.020
 H1J  plan-1  H3   0.020
 H1J  plan-1  H4   0.020
 H1J  plan-1  H5   0.020
 H1J  plan-1  CL1  0.020
 H1J  plan-2  C10  0.020
 H1J  plan-2  C13  0.020
 H1J  plan-2  C9   0.020
 H1J  plan-2  C11  0.020
 H1J  plan-2  C12  0.020
 H1J  plan-2  C14  0.020
 H1J  plan-2  F1   0.020
 H1J  plan-2  H7   0.020
 H1J  plan-2  H10  0.020
 H1J  plan-2  H11  0.020
 H1J  plan-2  C1   0.020
 H1J  plan-2  H6   0.020
 H1J  plan-3  N1   0.020
 H1J  plan-3  C2   0.020
 H1J  plan-3  C3   0.020
 H1J  plan-3  O1   0.020
 H1J  plan-3  H1   0.020
 H1J  plan-3  C1   0.020

