# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:36:28 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N-(3-chlorophenyl)-2-phenylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(NC(=O)Cc2ccccc2)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
 H1Y  H1Y  N-(3-chlorophenyl)-2-phenylacetamide  ligand  29  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H1Y
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
 H1Y  N1   N   NH1   0  -0.658  -0.3647  -0.4425   0.5439
 H1Y  C4   C   CR16  0  -0.224  -1.7367   1.5097  -0.0895
 H1Y  C5   C   CR16  0  -0.253  -3.0092   2.0217  -0.2986
 H1Y  C6   C   CR16  0  -0.244  -4.1471   1.2468  -0.1365
 H1Y  C7   C   CR6   0  -0.007  -3.9806  -0.0742   0.2476
 H1Y  C8   C   CR16  0  -0.251  -2.7284  -0.6175   0.4613
 H1Y  C10  C   CR16  0  -0.299   4.1427   0.2148   1.1140
 H1Y  C13  C   CR16  0  -0.194   5.0836  -0.4769  -1.3993
 H1Y  C2   C   C     0   0.617   0.8982   0.0043   0.2878
 H1Y  C3   C   CR6   0   0.198  -1.5895   0.1754   0.2938
 H1Y  O1   O   O     0  -0.512   1.1489   1.0835  -0.2074
 H1Y  C9   C   CR6   0   0.186   3.3417  -0.5518   0.2736
 H1Y  C11  C   CR16  0  -0.263   5.4022   0.6332   0.7052
 H1Y  C12  C   CR16  0  -0.232   5.8759   0.2893  -0.5540
 H1Y  C14  C   CR16  0  -0.305   3.8254  -0.8934  -0.9859
 H1Y  H1   H   HNH1  0   0.407  -0.4296  -1.3757   0.9231
 H1Y  H2   H   HCR6  0   0.276  -0.8793   2.1478  -0.2204
 H1Y  H3   H   HCR6  0   0.280  -3.1145   3.0575  -0.5932
 H1Y  H4   H   HCR6  0   0.266  -5.1318   1.6598  -0.3030
 H1Y  H5   H   HCR6  0   0.280  -2.6287  -1.6554   0.7546
 H1Y  H7   H   HCR6  0   0.247   5.4453  -0.7529  -2.3814
 H1Y  H10  H   HCR6  0   0.239   6.0134   1.2284   1.3714
 H1Y  H11  H   HCR6  0   0.260   6.8580   0.6139  -0.8723
 H1Y  H12  H   HCR6  0   0.196   3.2151  -1.4949  -1.6495
 H1Y  CL1  CL  CL    0  -0.107  -5.3760  -1.0802   0.4638
 H1Y  C1   C   CH2   0  -0.738   1.9735  -0.9855   0.7046
 H1Y  H6   H   HCR6  0   0.244   3.7824   0.4853   2.0996
 H1Y  H8   H   HCH2  0   0.307   1.9263  -1.0920   1.7924
 H1Y  H9   H   HCH2  0   0.285   1.7322  -1.9698   0.2946

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
 H1Y  CL1  C7   single    1.734  0.020  1.734
 H1Y  C7   C8   aromatic  1.382  0.020  1.382
 H1Y  C7   C6   aromatic  1.386  0.020  1.386
 H1Y  C8   C3   aromatic  1.398  0.020  1.398
 H1Y  C6   C5   aromatic  1.386  0.020  1.386
 H1Y  O1   C2   double    1.214  0.020  1.214
 H1Y  C14  C13  aromatic  1.388  0.020  1.388
 H1Y  C14  C9   aromatic  1.392  0.020  1.392
 H1Y  C13  C12  aromatic  1.389  0.020  1.389
 H1Y  C3   N1   single    1.394  0.020  1.394
 H1Y  C3   C4   aromatic  1.396  0.020  1.396
 H1Y  C2   N1   single    1.364  0.020  1.364
 H1Y  C2   C1   single    1.520  0.020  1.520
 H1Y  C5   C4   aromatic  1.387  0.020  1.387
 H1Y  C9   C1   single    1.499  0.020  1.499
 H1Y  C9   C10  aromatic  1.391  0.020  1.391
 H1Y  C12  C11  aromatic  1.389  0.020  1.389
 H1Y  C10  C11  aromatic  1.389  0.020  1.389
 H1Y  N1   H1   single    0.860  0.020  1.020
 H1Y  C4   H2   single    0.930  0.020  1.080
 H1Y  C5   H3   single    0.930  0.020  1.080
 H1Y  C6   H4   single    0.930  0.020  1.080
 H1Y  C8   H5   single    0.930  0.020  1.080
 H1Y  C10  H6   single    0.930  0.020  1.080
 H1Y  C13  H7   single    0.930  0.020  1.080
 H1Y  C1   H8   single    0.970  0.020  1.090
 H1Y  C1   H9   single    0.970  0.020  1.090
 H1Y  C11  H10  single    0.930  0.020  1.080
 H1Y  C12  H11  single    0.930  0.020  1.080
 H1Y  C14  H12  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
 H1Y  H1   N1   C3   114.87  3.000
 H1Y  H1   N1   C2   115.66  3.000
 H1Y  C3   N1   C2   129.38  3.000
 H1Y  H2   C4   C3   121.05  3.000
 H1Y  H2   C4   C5   119.56  3.000
 H1Y  C3   C4   C5   119.39  3.000
 H1Y  H3   C5   C6   119.15  3.000
 H1Y  H3   C5   C4   118.92  3.000
 H1Y  C6   C5   C4   121.94  3.000
 H1Y  H4   C6   C7   121.10  3.000
 H1Y  H4   C6   C5   121.09  3.000
 H1Y  C7   C6   C5   117.82  3.000
 H1Y  CL1  C7   C8   118.81  3.000
 H1Y  C8   C7   C6   121.78  3.000
 H1Y  CL1  C7   C6   119.41  3.000
 H1Y  H5   C8   C3   120.07  3.000
 H1Y  H5   C8   C7   120.14  3.000
 H1Y  C3   C8   C7   119.79  3.000
 H1Y  H6   C10  C11  119.61  3.000
 H1Y  H6   C10  C9   119.70  3.000
 H1Y  C11  C10  C9   120.69  3.000
 H1Y  H7   C13  C14  119.77  3.000
 H1Y  H7   C13  C12  120.15  3.000
 H1Y  C14  C13  C12  120.08  3.000
 H1Y  O1   C2   C1   123.02  3.000
 H1Y  C1   C2   N1   112.97  3.000
 H1Y  O1   C2   N1   124.00  3.000
 H1Y  C8   C3   C4   119.29  3.000
 H1Y  C4   C3   N1   124.42  3.000
 H1Y  C8   C3   N1   116.28  3.000
 H1Y  C14  C9   C1   120.44  3.000
 H1Y  C1   C9   C10  120.76  3.000
 H1Y  C14  C9   C10  118.80  3.000
 H1Y  H10  C11  C12  120.11  3.000
 H1Y  H10  C11  C10  119.78  3.000
 H1Y  C12  C11  C10  120.11  3.000
 H1Y  H11  C12  C11  120.13  3.000
 H1Y  H11  C12  C13  120.27  3.000
 H1Y  C11  C12  C13  119.59  3.000
 H1Y  H12  C14  C9   119.64  3.000
 H1Y  H12  C14  C13  119.64  3.000
 H1Y  C9   C14  C13  120.72  3.000
 H1Y  H9   C1   H8   106.00  3.000
 H1Y  H9   C1   C9   110.75  3.000
 H1Y  H8   C1   C9   110.70  3.000
 H1Y  H9   C1   C2   109.12  3.000
 H1Y  H8   C1   C2   107.79  3.000
 H1Y  C9   C1   C2   112.25  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
 H1Y  CONST_01  C7   C8   C3   C4     0.00   0.0  0
 H1Y  CONST_02  C7   C6   C5   C4     0.00   0.0  0
 H1Y  CONST_03  C8   C7   C6   C5     0.00   0.0  0
 H1Y  CONST_04  C8   C3   C4   C5     0.00   0.0  0
 H1Y  CONST_05  C3   C8   C7   C6     0.00   0.0  0
 H1Y  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 H1Y  CONST_07  C13  C14  C9   C10    0.00   0.0  0
 H1Y  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 H1Y  CONST_09  C12  C13  C14  C9     0.00   0.0  0
 H1Y  CONST_10  C12  C11  C10  C9     0.00   0.0  0
 H1Y  CONST_11  C14  C13  C12  C11    0.00   0.0  0
 H1Y  CONST_12  C14  C9   C10  C11    0.00   0.0  0
 H1Y  CONST_13  C7   C8   C3   N1   180.00   0.0  0
 H1Y  CONST_14  C5   C4   C3   N1   180.00   0.0  0
 H1Y  CONST_15  CL1  C7   C6   C5   180.00   0.0  0
 H1Y  CONST_16  C1   C9   C14  C13  180.00   0.0  0
 H1Y  CONST_17  C11  C10  C9   C1   180.00   0.0  0
 H1Y  CONST_18  CL1  C7   C8   C3   180.00   0.0  0
 H1Y  CONST_19  H5   C8   C3   C4   180.00   0.0  0
 H1Y  CONST_20  H4   C6   C5   C4   180.00   0.0  0
 H1Y  CONST_21  H2   C4   C5   C6   180.00   0.0  0
 H1Y  CONST_22  H3   C5   C6   C7   180.00   0.0  0
 H1Y  CONST_23  H12  C14  C9   C10  180.00   0.0  0
 H1Y  CONST_24  H11  C12  C11  C10  180.00   0.0  0
 H1Y  CONST_25  H10  C11  C12  C13  180.00   0.0  0
 H1Y  CONST_26  H7   C13  C14  C9   180.00   0.0  0
 H1Y  CONST_27  H6   C10  C11  C12  180.00   0.0  0
 H1Y  CONST_28  C2   N1   C3   C4     0.00   0.0  0
 H1Y  CONST_29  C2   N1   C3   C8   180.00   0.0  0
 H1Y  CONST_30  H1   N1   C3   C4   180.00   0.0  0
 H1Y  CONST_31  C3   N1   C2   C1   180.00   0.0  0
 H1Y  CONST_32  O1   C2   N1   C3     0.00   0.0  0
 H1Y  Var_01    C2   C1   C9   C10   91.48  30.0  2
 H1Y  Var_02    C9   C1   C2   N1   173.36  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
 H1Y  plan-1  N1   0.020
 H1Y  plan-1  C4   0.020
 H1Y  plan-1  C5   0.020
 H1Y  plan-1  C6   0.020
 H1Y  plan-1  C7   0.020
 H1Y  plan-1  C8   0.020
 H1Y  plan-1  C3   0.020
 H1Y  plan-1  H2   0.020
 H1Y  plan-1  H3   0.020
 H1Y  plan-1  H4   0.020
 H1Y  plan-1  H5   0.020
 H1Y  plan-1  CL1  0.020
 H1Y  plan-2  C10  0.020
 H1Y  plan-2  C13  0.020
 H1Y  plan-2  C9   0.020
 H1Y  plan-2  C11  0.020
 H1Y  plan-2  C12  0.020
 H1Y  plan-2  C14  0.020
 H1Y  plan-2  H7   0.020
 H1Y  plan-2  H10  0.020
 H1Y  plan-2  H11  0.020
 H1Y  plan-2  H12  0.020
 H1Y  plan-2  C1   0.020
 H1Y  plan-2  H6   0.020
 H1Y  plan-3  N1   0.020
 H1Y  plan-3  C2   0.020
 H1Y  plan-3  C3   0.020
 H1Y  plan-3  O1   0.020
 H1Y  plan-3  H1   0.020
 H1Y  plan-3  C1   0.020

