# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 19:24:41 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2,2-dichloro-N-phenylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClC(Cl)C(=O)Nc1ccccc1
#
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
 NSA  NSA  2,2-dichloro-N-phenylacetamide  ligand  19  12  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NSA
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
 NSA  CL1  CL  CL    0  -0.053   0.8680  -1.3403   2.9103
 NSA  CL2  CL  CL    0  -0.052  -1.1885   0.7155   3.0105
 NSA  C1   C   CH1   0  -0.433  -0.4614  -0.5671   2.0322
 NSA  C2   C   C     0   0.590   0.1080   0.0615   0.7587
 NSA  O1   O   O     0  -0.430   0.9467   0.9325   0.8219
 NSA  C5   C   CR16  0  -0.244  -0.6285  -0.6452  -4.0104
 NSA  C6   C   CR16  0  -0.266   0.2698   0.3324  -4.4188
 NSA  C7   C   CR16  0  -0.244   0.9538   1.0624  -3.4588
 NSA  C8   C   CR16  0  -0.310   0.7579   0.8345  -2.1025
 NSA  N1   N   NH1   0  -0.734  -0.4235  -0.4635  -0.3594
 NSA  C4   C   CR16  0  -0.339  -0.8349  -0.8845  -2.6632
 NSA  C3   C   CR6   0   0.372  -0.1447  -0.1485  -1.6982
 NSA  H1   H   HCH1  0   0.369  -1.2244  -1.3221   1.8555
 NSA  H5   H   HCR6  0   0.264  -1.1740  -1.2277  -4.7410
 NSA  H6   H   HCR6  0   0.260   0.4332   0.5219  -5.4712
 NSA  H7   H   HCR6  0   0.262   1.6566   1.8282  -3.7610
 NSA  H8   H   HCR6  0   0.285   1.3067   1.4212  -1.3849
 NSA  HN1  H   HNH1  0   0.429  -1.1122  -1.1914  -0.2370
 NSA  H4   H   HCR6  0   0.275  -1.5372  -1.6506  -2.3556

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
 NSA  CL1  C1   single    1.771  0.020  1.771
 NSA  CL2  C1   single    1.769  0.020  1.769
 NSA  C1   C2   single    1.530  0.020  1.530
 NSA  C1   H1   single    0.970  0.020  1.090
 NSA  C2   O1   double    1.211  0.020  1.211
 NSA  C2   N1   single    1.345  0.020  1.345
 NSA  C5   C6   aromatic  1.389  0.020  1.389
 NSA  C5   C4   aromatic  1.384  0.020  1.384
 NSA  C5   H5   single    0.930  0.020  1.080
 NSA  C6   C7   aromatic  1.386  0.020  1.386
 NSA  C6   H6   single    0.930  0.020  1.080
 NSA  C7   C8   aromatic  1.389  0.020  1.389
 NSA  C7   H7   single    0.930  0.020  1.080
 NSA  C8   C3   aromatic  1.394  0.020  1.394
 NSA  C8   H8   single    0.930  0.020  1.080
 NSA  N1   C3   single    1.403  0.020  1.403
 NSA  N1   HN1  single    0.860  0.020  1.020
 NSA  C4   C3   aromatic  1.396  0.020  1.396
 NSA  C4   H4   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
 NSA  H1   C1  C2   114.27  3.000
 NSA  H1   C1  CL2  107.73  3.000
 NSA  C2   C1  CL2  108.38  3.000
 NSA  H1   C1  CL1  107.70  3.000
 NSA  C2   C1  CL1  108.22  3.000
 NSA  CL2  C1  CL1  110.53  3.000
 NSA  N1   C2  O1   126.73  3.000
 NSA  N1   C2  C1   112.62  3.000
 NSA  O1   C2  C1   120.65  3.000
 NSA  H5   C5  C4   119.28  3.000
 NSA  H5   C5  C6   120.43  3.000
 NSA  C4   C5  C6   120.29  3.000
 NSA  H6   C6  C7   120.46  3.000
 NSA  H6   C6  C5   120.46  3.000
 NSA  C7   C6  C5   119.08  3.000
 NSA  H7   C7  C8   118.70  3.000
 NSA  H7   C7  C6   119.96  3.000
 NSA  C8   C7  C6   121.33  3.000
 NSA  H8   C8  C3   121.38  3.000
 NSA  H8   C8  C7   119.28  3.000
 NSA  C3   C8  C7   119.34  3.000
 NSA  HN1  N1  C3   114.39  3.000
 NSA  HN1  N1  C2   116.77  3.000
 NSA  C3   N1  C2   128.84  3.000
 NSA  H4   C4  C3   119.79  3.000
 NSA  H4   C4  C5   119.68  3.000
 NSA  C3   C4  C5   120.53  3.000
 NSA  C4   C3  N1   116.29  3.000
 NSA  C4   C3  C8   119.42  3.000
 NSA  N1   C3  C8   124.29  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
 NSA  CONST_01  C8   C7  C6  C5     0.00   0.0  0
 NSA  CONST_02  C8   C3  C4  C5     0.00   0.0  0
 NSA  CONST_03  C3   C4  C5  C6     0.00   0.0  0
 NSA  CONST_04  C3   C8  C7  C6     0.00   0.0  0
 NSA  CONST_05  C4   C5  C6  C7     0.00   0.0  0
 NSA  CONST_06  C4   C3  C8  C7     0.00   0.0  0
 NSA  CONST_07  N1   C3  C4  C5   180.00   0.0  0
 NSA  CONST_08  N1   C3  C8  C7   180.00   0.0  0
 NSA  CONST_09  H7   C7  C6  C5   180.00   0.0  0
 NSA  CONST_10  H4   C4  C5  C6   180.00   0.0  0
 NSA  CONST_11  H8   C8  C7  C6   180.00   0.0  0
 NSA  CONST_12  H5   C5  C6  C7   180.00   0.0  0
 NSA  CONST_13  H6   C6  C7  C8   180.00   0.0  0
 NSA  CONST_14  C8   C3  N1  C2     0.00   0.0  0
 NSA  CONST_15  C4   C3  N1  C2   180.00   0.0  0
 NSA  CONST_16  HN1  N1  C3  C8   180.00   0.0  0
 NSA  CONST_17  C3   N1  C2  C1   180.00   0.0  0
 NSA  CONST_18  C3   N1  C2  O1     0.00   0.0  0
 NSA  Var_01    O1   C2  C1  CL1  -61.40  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
 NSA  plan-1  C5   0.020
 NSA  plan-1  C6   0.020
 NSA  plan-1  C7   0.020
 NSA  plan-1  C8   0.020
 NSA  plan-1  N1   0.020
 NSA  plan-1  C4   0.020
 NSA  plan-1  C3   0.020
 NSA  plan-1  H5   0.020
 NSA  plan-1  H6   0.020
 NSA  plan-1  H7   0.020
 NSA  plan-1  H8   0.020
 NSA  plan-1  H4   0.020
 NSA  plan-2  C1   0.020
 NSA  plan-2  C2   0.020
 NSA  plan-2  O1   0.020
 NSA  plan-2  N1   0.020
 NSA  plan-2  C3   0.020
 NSA  plan-2  HN1  0.020

