# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 05:35:44 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 3-chlorobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cccc(Cl)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
 WCE  WCE  '3-chlorobenzamide        '  ligand  16  10  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WCE
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
 WCE  C1   C   CR6   0  -0.024  -1.3873  -0.0622   0.0808
 WCE  CL   CL  CL    0  -0.121  -2.8336   0.8818   0.2220
 WCE  C2   C   CR16  0  -0.228  -0.1648   0.5814   0.0137
 WCE  C3   C   CR6   0  -0.042   1.0015  -0.1726  -0.0824
 WCE  C4   C   CR16  0  -0.275   0.9202  -1.5615  -0.1342
 WCE  C5   C   CR16  0  -0.246  -0.3157  -2.1888  -0.0783
 WCE  C6   C   CR16  0  -0.210  -1.4804  -1.4452   0.0340
 WCE  C7   C   C     0   0.498   2.3001   0.5721  -0.1681
 WCE  N    N   NH2   0  -0.813   3.4019  -0.1170   0.1583
 WCE  O    O   O     0  -0.477   2.3271   1.7412  -0.5254
 WCE  H2   H   HCR6  0   0.284  -0.1130   1.6610   0.0428
 WCE  H6   H   HCR6  0   0.287  -2.4433  -1.9353   0.0807
 WCE  H4   H   HCR6  0   0.267   1.8077  -2.1712  -0.2410
 WCE  H5   H   HCR6  0   0.277  -0.3759  -3.2674  -0.1277
 WCE  HN1  H   HNH2  0   0.415   3.3696  -1.0255   0.5868
 WCE  HN2  H   HNH2  0   0.408   4.2988   0.3406   0.1323

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
 WCE  C1  CL   single    1.733  0.020  1.733
 WCE  C1  C2   aromatic  1.383  0.020  1.383
 WCE  C1  C6   aromatic  1.387  0.020  1.387
 WCE  C2  C3   aromatic  1.392  0.020  1.392
 WCE  C3  C4   aromatic  1.392  0.020  1.392
 WCE  C3  C7   single    1.499  0.020  1.499
 WCE  C4  C5   aromatic  1.387  0.020  1.387
 WCE  C5  C6   aromatic  1.386  0.020  1.386
 WCE  C7  N    single    1.340  0.020  1.340
 WCE  C7  O    double    1.223  0.020  1.223
 WCE  C2  H2   single    0.930  0.020  1.080
 WCE  C6  H6   single    0.930  0.020  1.080
 WCE  C4  H4   single    0.930  0.020  1.080
 WCE  C5  H5   single    0.930  0.020  1.080
 WCE  N   HN1  single    0.860  0.020  1.020
 WCE  N   HN2  single    0.860  0.020  1.020

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
 WCE  C6   C1  C2   121.44  3.000
 WCE  C6   C1  CL   119.34  3.000
 WCE  C2   C1  CL   119.22  3.000
 WCE  H2   C2  C3   120.17  3.000
 WCE  H2   C2  C1   120.37  3.000
 WCE  C3   C2  C1   119.45  3.000
 WCE  C7   C3  C4   122.95  3.000
 WCE  C7   C3  C2   117.42  3.000
 WCE  C4   C3  C2   119.61  3.000
 WCE  H4   C4  C5   118.68  3.000
 WCE  H4   C4  C3   121.20  3.000
 WCE  C5   C4  C3   120.11  3.000
 WCE  H5   C5  C6   119.46  3.000
 WCE  H5   C5  C4   119.92  3.000
 WCE  C6   C5  C4   120.61  3.000
 WCE  H6   C6  C5   120.56  3.000
 WCE  H6   C6  C1   120.68  3.000
 WCE  C5   C6  C1   118.76  3.000
 WCE  O    C7  N    123.01  3.000
 WCE  O    C7  C3   120.71  3.000
 WCE  N    C7  C3   116.28  3.000
 WCE  HN2  N   HN1  116.76  3.000
 WCE  HN2  N   C7   119.49  3.000
 WCE  HN1  N   C7   122.85  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
 WCE  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 WCE  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 WCE  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 WCE  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 WCE  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 WCE  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 WCE  CONST_07  C7   C3  C2  C1  180.00   0.0  0
 WCE  CONST_08  C3   C2  C1  CL  180.00   0.0  0
 WCE  CONST_09  C5   C6  C1  CL  180.00   0.0  0
 WCE  CONST_10  C7   C3  C4  C5  180.00   0.0  0
 WCE  CONST_11  H5   C5  C6  C1  180.00   0.0  0
 WCE  CONST_12  H6   C6  C1  C2  180.00   0.0  0
 WCE  CONST_13  H4   C4  C3  C2  180.00   0.0  0
 WCE  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 WCE  CONST_15  HN1  N   C7  C3    0.00   0.0  0
 WCE  CONST_16  HN2  N   C7  C3  180.00   0.0  0
 WCE  Var_01    N    C7  C3  C2  159.76  30.0  2

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
 WCE  plan-1  C1   0.020
 WCE  plan-1  CL   0.020
 WCE  plan-1  C2   0.020
 WCE  plan-1  C3   0.020
 WCE  plan-1  C4   0.020
 WCE  plan-1  C5   0.020
 WCE  plan-1  C6   0.020
 WCE  plan-1  C7   0.020
 WCE  plan-1  H2   0.020
 WCE  plan-1  H6   0.020
 WCE  plan-1  H4   0.020
 WCE  plan-1  H5   0.020
 WCE  plan-2  C3   0.020
 WCE  plan-2  C7   0.020
 WCE  plan-2  N    0.020
 WCE  plan-2  O    0.020
 WCE  plan-2  HN1  0.020
 WCE  plan-2  HN2  0.020

