# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:18:32 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: N-(3-chlorophenyl)-2-(3-methoxyphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(CC(=O)Nc2cccc(Cl)c2)c1
#
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
 H3A  H3A  N-(3-chlorophenyl)-2-(3-methoxyphenyl)acetamide  ligand  33  19  .  2021-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H3A
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
 H3A  N1   N   NH1   0  -0.751  -1.0893   0.4852   0.4859
 H3A  C4   C   CR16  0  -0.231   4.2822   1.2107  -1.7109
 H3A  C5   C   CR16  0  -0.325   3.0073   1.5428  -1.2877
 H3A  C6   C   CR6   0   0.167   2.5272   1.0408  -0.0791
 H3A  C7   C   CH2   0  -0.705   1.1414   1.3719   0.3867
 H3A  C8   C   C     0   0.561   0.1011   0.4117  -0.1680
 H3A  C10  C   CR16  0  -0.311  -2.4533  -1.1513  -0.7652
 H3A  C13  C   CR6   0  -0.023  -4.5910  -0.4655   0.8513
 H3A  C15  C   CR16  0  -0.390   3.3360   0.2142   0.6840
 H3A  C1   C   CH3   0  -0.436   6.6343  -1.3003   0.6939
 H3A  C2   C   CR6   0   0.396   4.6228  -0.1210   0.2567
 H3A  C3   C   CR16  0  -0.396   5.0999   0.3805  -0.9514
 H3A  C9   C   CR6   0   0.385  -2.2855  -0.1840   0.2274
 H3A  C11  C   CR16  0  -0.249  -3.6922  -1.7551  -0.9260
 H3A  C12  C   CR16  0  -0.238  -4.7772  -1.4283  -0.1280
 H3A  C14  C   CR16  0  -0.314  -3.3716   0.1565   1.0388
 H3A  O2   O   O     0  -0.448   0.3179  -0.3200  -1.1121
 H3A  H1   H   HNH1  0   0.422  -1.1270   1.1341   1.2577
 H3A  H2   H   HCR6  0   0.258   4.6576   1.6019  -2.6477
 H3A  H3   H   HCR6  0   0.247   2.3862   2.1951  -1.8884
 H3A  H4   H   HCH2  0   0.293   1.0900   1.3813   1.4779
 H3A  H5   H   HCH2  0   0.309   0.8601   2.3785   0.0613
 H3A  H6   H   HCR6  0   0.286  -1.6373  -1.4372  -1.4069
 H3A  H7   H   HCR6  0   0.256   2.9771  -0.1817   1.6276
 H3A  H8   H   HCH3  0   0.228   7.2937  -0.4341   0.5960
 H3A  H9   H   HCH3  0   0.259   7.0158  -1.9432   1.4834
 H3A  H10  H   HCH3  0   0.228   6.6436  -1.8571  -0.2470
 H3A  H11  H   HCR6  0   0.278   6.0921   0.1448  -1.3120
 H3A  H12  H   HCR6  0   0.271  -3.8103  -2.5047  -1.6971
 H3A  H13  H   HCR6  0   0.279  -5.7361  -1.9086  -0.2634
 H3A  H14  H   HCR6  0   0.293  -3.2592   0.9071   1.8112
 H3A  CL1  CL  CL    0  -0.126  -5.9188  -0.0231   1.8745
 H3A  O1   O   O2    0  -0.473   5.3254  -0.9283   1.0750

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
 H3A  CL1  C13  single    1.734  0.020  1.734
 H3A  C13  C14  aromatic  1.382  0.020  1.382
 H3A  C13  C12  aromatic  1.386  0.020  1.386
 H3A  C14  C9   aromatic  1.398  0.020  1.398
 H3A  O2   C8   double    1.214  0.020  1.214
 H3A  C12  C11  aromatic  1.386  0.020  1.386
 H3A  C5   C4   aromatic  1.384  0.020  1.384
 H3A  C5   C6   aromatic  1.394  0.020  1.394
 H3A  C8   N1   single    1.360  0.020  1.360
 H3A  C8   C7   single    1.520  0.020  1.520
 H3A  C9   N1   single    1.395  0.020  1.395
 H3A  C9   C10  aromatic  1.396  0.020  1.396
 H3A  C4   C3   aromatic  1.391  0.020  1.391
 H3A  C11  C10  aromatic  1.388  0.020  1.388
 H3A  C7   C6   single    1.499  0.020  1.499
 H3A  C6   C15  aromatic  1.386  0.020  1.386
 H3A  C3   C2   aromatic  1.392  0.020  1.392
 H3A  C15  C2   aromatic  1.397  0.020  1.397
 H3A  C2   O1   single    1.347  0.020  1.347
 H3A  O1   C1   single    1.413  0.020  1.413
 H3A  N1   H1   single    0.860  0.020  1.020
 H3A  C4   H2   single    0.930  0.020  1.080
 H3A  C5   H3   single    0.930  0.020  1.080
 H3A  C7   H4   single    0.970  0.020  1.090
 H3A  C7   H5   single    0.970  0.020  1.090
 H3A  C10  H6   single    0.930  0.020  1.080
 H3A  C15  H7   single    0.930  0.020  1.080
 H3A  C1   H8   single    0.970  0.020  1.090
 H3A  C1   H9   single    0.970  0.020  1.090
 H3A  C1   H10  single    0.970  0.020  1.090
 H3A  C3   H11  single    0.930  0.020  1.080
 H3A  C11  H12  single    0.930  0.020  1.080
 H3A  C12  H13  single    0.930  0.020  1.080
 H3A  C14  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
 H3A  H1   N1   C9   114.72  3.000
 H3A  H1   N1   C8   115.80  3.000
 H3A  C9   N1   C8   129.46  3.000
 H3A  H2   C4   C3   118.98  3.000
 H3A  H2   C4   C5   119.83  3.000
 H3A  C3   C4   C5   121.19  3.000
 H3A  H3   C5   C6   120.03  3.000
 H3A  H3   C5   C4   120.23  3.000
 H3A  C6   C5   C4   119.74  3.000
 H3A  C15  C6   C7   120.02  3.000
 H3A  C15  C6   C5   119.43  3.000
 H3A  C7   C6   C5   120.55  3.000
 H3A  H5   C7   H4   106.07  3.000
 H3A  H5   C7   C8   107.25  3.000
 H3A  H4   C7   C8   109.73  3.000
 H3A  H5   C7   C6   110.39  3.000
 H3A  H4   C7   C6   110.84  3.000
 H3A  C8   C7   C6   112.32  3.000
 H3A  O2   C8   C7   122.83  3.000
 H3A  C7   C8   N1   112.91  3.000
 H3A  O2   C8   N1   124.24  3.000
 H3A  H6   C10  C11  119.47  3.000
 H3A  H6   C10  C9   121.11  3.000
 H3A  C11  C10  C9   119.42  3.000
 H3A  CL1  C13  C14  118.75  3.000
 H3A  C14  C13  C12  121.82  3.000
 H3A  CL1  C13  C12  119.43  3.000
 H3A  H7   C15  C2   118.92  3.000
 H3A  H7   C15  C6   120.25  3.000
 H3A  C2   C15  C6   120.83  3.000
 H3A  H10  C1   H9   108.72  3.000
 H3A  H10  C1   H8   108.75  3.000
 H3A  H9   C1   H8   108.78  3.000
 H3A  H10  C1   O1   111.97  3.000
 H3A  H9   C1   O1   106.55  3.000
 H3A  H8   C1   O1   111.98  3.000
 H3A  C3   C2   O1   124.35  3.000
 H3A  O1   C2   C15  116.00  3.000
 H3A  C3   C2   C15  119.65  3.000
 H3A  H11  C3   C2   121.67  3.000
 H3A  H11  C3   C4   119.17  3.000
 H3A  C2   C3   C4   119.16  3.000
 H3A  C14  C9   C10  119.22  3.000
 H3A  C10  C9   N1   124.56  3.000
 H3A  C14  C9   N1   116.23  3.000
 H3A  H12  C11  C12  119.23  3.000
 H3A  H12  C11  C10  118.79  3.000
 H3A  C12  C11  C10  121.98  3.000
 H3A  H13  C12  C11  121.16  3.000
 H3A  H13  C12  C13  121.09  3.000
 H3A  C11  C12  C13  117.74  3.000
 H3A  H14  C14  C9   120.14  3.000
 H3A  H14  C14  C13  120.03  3.000
 H3A  C9   C14  C13  119.83  3.000
 H3A  C2   O1   C1   118.49  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
 H3A  CONST_01  C15  C6   C5   C4     0.00   0.0  0
 H3A  CONST_02  C15  C2   C3   C4     0.00   0.0  0
 H3A  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 H3A  CONST_04  C2   C15  C6   C5     0.00   0.0  0
 H3A  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 H3A  CONST_06  C3   C2   C15  C6     0.00   0.0  0
 H3A  CONST_07  C13  C14  C9   C10    0.00   0.0  0
 H3A  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 H3A  CONST_09  C12  C13  C14  C9     0.00   0.0  0
 H3A  CONST_10  C12  C11  C10  C9     0.00   0.0  0
 H3A  CONST_11  C14  C13  C12  C11    0.00   0.0  0
 H3A  CONST_12  C14  C9   C10  C11    0.00   0.0  0
 H3A  CONST_13  C13  C14  C9   N1   180.00   0.0  0
 H3A  CONST_14  C11  C10  C9   N1   180.00   0.0  0
 H3A  CONST_15  C7   C6   C5   C4   180.00   0.0  0
 H3A  CONST_16  O1   C2   C3   C4   180.00   0.0  0
 H3A  CONST_17  O1   C2   C15  C6   180.00   0.0  0
 H3A  CONST_18  C2   C15  C6   C7   180.00   0.0  0
 H3A  CONST_19  CL1  C13  C14  C9   180.00   0.0  0
 H3A  CONST_20  CL1  C13  C12  C11  180.00   0.0  0
 H3A  CONST_21  H11  C3   C4   C5   180.00   0.0  0
 H3A  CONST_22  H7   C15  C6   C5   180.00   0.0  0
 H3A  CONST_23  H2   C4   C5   C6   180.00   0.0  0
 H3A  CONST_24  H14  C14  C9   C10  180.00   0.0  0
 H3A  CONST_25  H13  C12  C11  C10  180.00   0.0  0
 H3A  CONST_26  H12  C11  C12  C13  180.00   0.0  0
 H3A  CONST_27  H3   C5   C6   C15  180.00   0.0  0
 H3A  CONST_28  H6   C10  C11  C12  180.00   0.0  0
 H3A  CONST_29  C14  C9   N1   C8   180.00   0.0  0
 H3A  CONST_30  C10  C9   N1   C8     0.00   0.0  0
 H3A  CONST_31  H1   N1   C9   C10  180.00   0.0  0
 H3A  CONST_32  C9   N1   C8   C7   180.00   0.0  0
 H3A  CONST_33  O2   C8   N1   C9     0.00   0.0  0
 H3A  Var_01    C8   C7   C6   C5    86.68  30.0  2
 H3A  Var_02    C3   C2   O1   C1    -0.08  30.0  2
 H3A  Var_03    C6   C7   C8   N1   164.87  30.0  3
 H3A  Var_04    H8   C1   O1   C2    61.16  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
 H3A  plan-1  C4   0.020
 H3A  plan-1  C5   0.020
 H3A  plan-1  C6   0.020
 H3A  plan-1  C7   0.020
 H3A  plan-1  C15  0.020
 H3A  plan-1  C2   0.020
 H3A  plan-1  C3   0.020
 H3A  plan-1  H2   0.020
 H3A  plan-1  H3   0.020
 H3A  plan-1  H7   0.020
 H3A  plan-1  H11  0.020
 H3A  plan-1  O1   0.020
 H3A  plan-2  N1   0.020
 H3A  plan-2  C10  0.020
 H3A  plan-2  C13  0.020
 H3A  plan-2  C9   0.020
 H3A  plan-2  C11  0.020
 H3A  plan-2  C12  0.020
 H3A  plan-2  C14  0.020
 H3A  plan-2  H6   0.020
 H3A  plan-2  H12  0.020
 H3A  plan-2  H13  0.020
 H3A  plan-2  H14  0.020
 H3A  plan-2  CL1  0.020
 H3A  plan-3  N1   0.020
 H3A  plan-3  C7   0.020
 H3A  plan-3  C8   0.020
 H3A  plan-3  C9   0.020
 H3A  plan-3  O2   0.020
 H3A  plan-3  H1   0.020

